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EC number: 308-732-5 | CAS number: 98219-63-7
Physical & Chemical properties
Vapour pressure
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Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- From September 04, 2017 to October 31, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Guideline study with restrictions or unreliable results.
- Remarks:
- The study was suspected to be influenced by trapped gas/impurities.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Deviations:
- not specified
- GLP compliance:
- yes
- Type of method:
- static method
- Key result
- Test no.:
- #1
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 13 Pa
- Remarks on result:
- other: Mean of reading 1 and 2
- Conclusions:
- Under the study conditions, the calculated vapour pressure at 20°C was 13 Pa.
- Executive summary:
A study was conducted to determine the vapour pressure of the test substance, 'di-C16 -18 satd. and C18 -24 -unsatd. AAEMIM-MS' using static method, according to the EU Method A.4, in compliance with GLP. For run 1, test substance was degassed for a 20 h with starting pressure of 0.11 Pa, whereas for run 2, test substance was degassed for a 20 h with starting pressure of 0.08 Pa. Sample started melting at 45°C. The results obtained in run 1 and run 2 were 12 and 14 Pa (determined by extrapolation) at 20°C respectively. Under the study conditions, the calculated vapour pressure at 20°C was 13 Pa (Chilworth, 2017).
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Key result
- Test no.:
- #1
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using MPBPWIN v.1.43
- Conclusions:
- Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the weighted average vapour pressure of the test substance was calculated to be 2.62E-23 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance, 'di-C16-18 satd. and C18-24-unsatd. AAEMIM-MS' was estimated using the Modified Grain method of the MPBPWIN v1.43 program of EPI Suite v4.11. Since the test substance is a multi-constituent, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The estimated vapour pressure values for the individual constituents ranged from 3.65849E-26 to 1.32008E-23 Pa, leading to a weighted average value of 2.62E-23 Pa for the overall test substance (US EPA, 2018) and indicating low volatility (ECHA R.7c, 2017). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Key result
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using T.E.S.T. v4.2.1
- Conclusions:
- Using the Nearest neighbour method of the T.E.S.T. v4.2.1 program, the vapour pressure of the test substance was calculated to be 2.36E-07 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance, 'di-C16 -18 satd. and C18 -24 -unsatd. AAEMIM-MS' was estimated using the Nearest neighbor method of the T.E.S.T. v4.2.1 program. SMILES code was used as the input parameter for the vapour pressure estimation for the test substance. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. The estimated vapour pressure of the constituents were found to range from 6.48E-08 to 1.53E-06 leading to a weighted average value of 2.36E-07 Pa (US EPA, 2018), indicating that the test substance has low volatility (ECHA R.7c, 2017). However, the confidence in the prediction is considered to be low, as the mean absolute error (MAE) values for similar chemicals (≥0.5) were determined to be higher (i.e., 1.32 and 1.42 and 0.62 and 1.14) in comparison to the MAE values for external and training data set (i.e. 0.82 and 0.72). The estimate for the test substance considered to be reliable with restrictions, as it does not completely fall within of the applicability domain.
Referenceopen allclose all
Test results
Temp / °C |
Temp / K |
P / mbar |
P / Pa |
|
Run 1 |
||||
*20 |
293.15 |
0.12 |
12 |
|
20.2 |
293.35 |
0.1187 |
11.87 |
|
29.9 |
303.05 |
0.2171 |
21.71 |
|
40.0 |
313.15 |
0.3974 |
39.74 |
|
50.0 |
323.15 |
0.6131 |
61.31 |
|
60.0 |
333.15 |
1.2 |
120 |
|
Run 2 |
||||
*20 |
293.15 |
0.14 |
14 |
|
20.1 |
293.25 |
0.1457 |
14.57 |
|
30.2 |
303.35 |
0.28 |
28 |
|
39.9 |
313.05 |
0.5529 |
55.29 |
|
*Extrapolated value
Comment
Run 1
Sample was degassed for 20 h. Sample expanded during degassing. Initial pressure was 0.0011 mbar. Sample started to melt at approximately 45°C.
Run 2
Sample was degassed for 20 h. Sample expanded during degassing. The initial pressure was 0.0008 mbar. During testing the sample appeared to melt at approximately 40°C.
QSAR Prediction results
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | VP (Pa) | VP*xi | Domain evaluation |
| Fatty amides C36:5 | CCCCCC=CCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC | 0.019124 | 2.99E-23 | 5.72E-25 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| Fatty amides C34:3 | CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC | 0.048579 | 2.15E-22 | 1.04E-23 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| Fatty amides C34:2: | CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC | 0.048711 | 2.71E-22 | 1.32E-23 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| Fatty amides C36:3 | CCCCCCCCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC | 0.013368 | 4.76E-23 | 6.36E-25 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| Fatty amides C40:4 | CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC | 0.136306 | 1.81E-24 | 2.47E-25 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| Fatty amides C40:3 | CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC | 0.179220 | 2.29E-24 | 4.10E-25 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| Fatty amides C40:2 | CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC | 0.211468 | 2.90E-24 | 6.13E-25 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| Fatty amides C42:2 | CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC | 0.076181 | 6.32E-25 | 4.81E-26 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| Fatty amides C44:2 | CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=CCCCCCCCC | 0.267043 | 1.37E-25 | 3.66E-26 | ID - Molecular weight, melting point, OD- Boiling point, vapour pressure |
| 1.0000000 | 2.62E-23 |
ID - In Domain, OD - Out Domain
BP - Boiling Point, MP - Melting Point, VP - Vapour pressure
| VP | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCC=CCC=CCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O | |||
| )OC | |||
| CHEM : | |||
| MOL FOR: C42 H75 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 734.14 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 995.76 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 995.76 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 5.61E-060 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 2.24E-025 mm Hg (Modified Grain Method) | |||
| : 2.99E-023 Pa (Modified Grain Method) | |||
| VP: 1.15E-024 mm Hg (Mackay Method) | |||
| : 1.53E-022 Pa (Mackay Method) | |||
| Selected VP: 2.24E-025 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.99E-023 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 1.15E-021 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.53E-019 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 24 | -CH2- | 24.22 | 581.28 | |||
| Group | 10 | =CH- | 27.95 | 279.50 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2058.48 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1268.92 | |||
| | BOILING POINT in deg C | 995.76 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 24 | -CH2- | 11.27 | 270.48 | |||
| Group | 10 | =CH- | 8.73 | 87.30 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1340.26 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O)OC | |||
| CHEM : | |||
| MOL FOR: C40 H75 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 710.12 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 965.40 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 965.40 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 5.04E-054 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 1.61E-024 mm Hg (Modified Grain Method) | |||
| : 2.15E-022 Pa (Modified Grain Method) | |||
| VP: 8.52E-024 mm Hg (Mackay Method) | |||
| : 1.14E-021 Pa (Mackay Method) | |||
| Selected VP: 1.61E-024 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.15E-022 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 8.27E-021 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.1E-018 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 26 | -CH2- | 24.22 | 629.72 | |||
| Group | 6 | =CH- | 27.95 | 167.70 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1995.12 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1238.56 | |||
| | BOILING POINT in deg C | 965.40 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 26 | -CH2- | 11.27 | 293.02 | |||
| Group | 6 | =CH- | 8.73 | 52.38 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1327.88 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(=O)OC | |||
| CHEM : | |||
| MOL FOR: C40 H77 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 712.14 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 961.83 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 961.83 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 2.22E-053 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 2.04E-024 mm Hg (Modified Grain Method) | |||
| : 2.71E-022 Pa (Modified Grain Method) | |||
| VP: 1.08E-023 mm Hg (Mackay Method) | |||
| : 1.44E-021 Pa (Mackay Method) | |||
| Selected VP: 2.04E-024 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.71E-022 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 1.04E-020 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.39E-018 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 28 | -CH2- | 24.22 | 678.16 | |||
| Group | 4 | =CH- | 27.95 | 111.80 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1987.66 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1234.99 | |||
| | BOILING POINT in deg C | 961.83 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 28 | -CH2- | 11.27 | 315.56 | |||
| Group | 4 | =CH- | 8.73 | 34.92 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1332.96 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O)O | |||
| C | |||
| CHEM : | |||
| MOL FOR: C42 H79 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 738.18 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 988.61 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 988.61 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 1.71E-058 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 3.57E-025 mm Hg (Modified Grain Method) | |||
| : 4.76E-023 Pa (Modified Grain Method) | |||
| VP: 1.84E-024 mm Hg (Mackay Method) | |||
| : 2.45E-022 Pa (Mackay Method) | |||
| Selected VP: 3.57E-025 mm Hg (Modified Grain Method) | VP cut off | ||
| : 4.76E-023 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 1.83E-021 mm Hg (25 deg C, Mod-Grain method) | |||
| : 2.44E-019 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 28 | -CH2- | 24.22 | 678.16 | |||
| Group | 6 | =CH- | 27.95 | 167.70 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2043.56 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1261.77 | |||
| | BOILING POINT in deg C | 988.61 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 28 | -CH2- | 11.27 | 315.56 | |||
| Group | 6 | =CH- | 8.73 | 52.38 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1350.42 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O) | |||
| (=O)OC | |||
| CHEM : | |||
| MOL FOR: C46 H85 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 792.27 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 1038.60 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 1038.60 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 3.92E-070 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 1.36E-026 mm Hg (Modified Grain Method) | |||
| : 1.81E-024 Pa (Modified Grain Method) | |||
| VP: 6.65E-026 mm Hg (Mackay Method) | |||
| : 8.87E-024 Pa (Mackay Method) | |||
| Selected VP: 1.36E-026 mm Hg (Modified Grain Method) | VP cut off | ||
| : 1.81E-024 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 6.97E-023 mm Hg (25 deg C, Mod-Grain method) | |||
| : 9.3E-021 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 30 | -CH2- | 24.22 | 726.60 | |||
| Group | 8 | =CH- | 27.95 | 223.60 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2147.90 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1311.76 | |||
| | BOILING POINT in deg C | 1038.60 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 30 | -CH2- | 11.27 | 338.10 | |||
| Group | 8 | =CH- | 8.73 | 69.84 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1390.42 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)( | |||
| =O)OC | |||
| CHEM : | |||
| MOL FOR: C46 H87 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 794.28 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 1035.02 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 1035.02 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 3.42E-069 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 1.72E-026 mm Hg (Modified Grain Method) | |||
| : 2.29E-024 Pa (Modified Grain Method) | |||
| VP: 8.44E-026 mm Hg (Mackay Method) | |||
| : 1.13E-023 Pa (Mackay Method) | |||
| Selected VP: 1.72E-026 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.29E-024 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 8.81E-023 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.18E-020 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 32 | -CH2- | 24.22 | 775.04 | |||
| Group | 6 | =CH- | 27.95 | 167.70 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2140.44 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1308.18 | |||
| | BOILING POINT in deg C | 1035.02 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 32 | -CH2- | 11.27 | 360.64 | |||
| Group | 6 | =CH- | 8.73 | 52.38 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1395.50 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)OS(=O)(= | |||
| O)OC | |||
| CHEM : | |||
| MOL FOR: C46 H89 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 796.30 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 1031.45 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 1031.45 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 2.86E-068 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 2.17E-026 mm Hg (Modified Grain Method) | |||
| : 2.9E-024 Pa (Modified Grain Method) | |||
| VP: 1.07E-025 mm Hg (Mackay Method) | |||
| : 1.43E-023 Pa (Mackay Method) | |||
| Selected VP: 2.17E-026 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.9E-024 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 1.11E-022 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.49E-020 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 34 | -CH2- | 24.22 | 823.48 | |||
| Group | 4 | =CH- | 27.95 | 111.80 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2132.98 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1304.61 | |||
| | BOILING POINT in deg C | 1031.45 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 34 | -CH2- | 11.27 | 383.18 | |||
| Group | 4 | =CH- | 8.73 | 34.92 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1400.58 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)OS(=O) | |||
| (=O)OC | |||
| CHEM : | |||
| MOL FOR: C48 H93 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 824.35 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 1054.66 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 1054.66 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 1.31E-074 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 4.74E-027 mm Hg (Modified Grain Method) | |||
| : 6.32E-025 Pa (Modified Grain Method) | |||
| VP: 2.28E-026 mm Hg (Mackay Method) | |||
| : 3.03E-024 Pa (Mackay Method) | |||
| Selected VP: 4.74E-027 mm Hg (Modified Grain Method) | VP cut off | ||
| : 6.32E-025 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 2.43E-023 mm Hg (25 deg C, Mod-Grain method) | |||
| : 3.24E-021 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 36 | -CH2- | 24.22 | 871.92 | |||
| Group | 4 | =CH- | 27.95 | 111.80 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2181.42 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1327.82 | |||
| | BOILING POINT in deg C | 1054.66 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 36 | -CH2- | 11.27 | 405.72 | |||
| Group | 4 | =CH- | 8.73 | 34.92 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1423.12 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=C | |||
| CCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C50 H97 N3 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 852.41 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 1077.87 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 1077.87 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 6.82E-082 mm Hg (Antoine Method) | |||
| : 0 Pa (Antoine Method) | |||
| VP: 1.03E-027 mm Hg (Modified Grain Method) | |||
| : 1.37E-025 Pa (Modified Grain Method) | |||
| VP: 4.81E-027 mm Hg (Mackay Method) | |||
| : 6.41E-025 Pa (Mackay Method) | |||
| Selected VP: 1.03E-027 mm Hg (Modified Grain Method) | VP cut off | ||
| : 1.37E-025 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 5.27E-024 mm Hg (25 deg C, Mod-Grain method) | |||
| : 7.02E-022 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | 21.98 | 87.92 | |||
| Group | 38 | -CH2- | 24.22 | 920.36 | |||
| Group | 4 | =CH- | 27.95 | 111.80 | |||
| Group | 2 | -CH2- (ring) | 26.44 | 52.88 | |||
| Group | 1 | =C< (ring) | 28.19 | 28.19 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -N= (ring) | 43.54 | 43.54 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2229.86 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1351.03 | |||
| | BOILING POINT in deg C | 1077.87 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 4 | -CH3 | -5.10 | -20.40 | |||
| Group | 38 | -CH2- | 11.27 | 428.26 | |||
| Group | 4 | =CH- | 8.73 | 34.92 | |||
| Group | 2 | -CH2- (ring) | 7.75 | 15.50 | |||
| Group | 1 | =C< (ring) | 37.02 | 37.02 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -N= (ring) | 68.40 | 68.40 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1445.66 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
QSAR TEST results
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | VP TEST (Pa) | VP TEST*xi | Mean absolute error for Similarity coefficient ≥ 0.5, External set (0.82) and training ste (0.72) | Domain evaluation |
| Fatty amides C36:5 | CCCCCC=CCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC | 0.019124 | 1.53E-06 | 2.93E-08 | 1.37 and 0.62 | OD - External set, ID- training set |
| Fatty amides C34:3 | CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC | 0.048579 | 1.53E-06 | 7.45E-08 | 1.32 and 0.95 | OD- External set, training set |
| Fatty amides C34:2: | CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC | 0.048711 | 1.53E-06 | 7.47E-08 | 1.32 and 1.05 | OD- External set, training set |
| Fatty amides C36:3 | CCCCCCCCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC | 0.013368 | 6.48E-08 | 8.66E-10 | 1.32 and 1.05 | OD- External set, training set |
| Fatty amides C40:4 | CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC | 0.136306 | 6.48E-08 | 8.83E-09 | 1.32 and 1.05 | OD- External set, training set |
| Fatty amides C40:3 | CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC | 0.179220 | 6.48E-08 | 1.16E-08 | 1.32 and 1.05 | OD- External set, training set |
| Fatty amides C40:2 | CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC | 0.211468 | 6.48E-08 | 1.37E-08 | 1.32 and 1.05 | OD- External set, training set |
| Fatty amides C42:2 | CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC | 0.076181 | 6.48E-08 | 4.94E-09 | 1.32 and 1.14 | OD- External set, training set |
| Fatty amides C44:2 | CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=CCCCCCCCC | 0.267043 | 6.48E-08 | 1.73E-08 | 1.42 and 1.14 | OD- External set, training set |
| 1.0000000 | 2.36E-07 |
MAE (mean absolute error), OD - Out domain, ID - In domain
For detailed results, kindly refer the attached background material section.
Description of key information
The vapour pressure of the test substance was determined using the static method according to EU Method A.4 (Chilworth, 2017) as well using QSAR models, EPI Suite and TEST (US EPA, 2018).
Key value for chemical safety assessment
- Vapour pressure:
- 13 Pa
- at the temperature of:
- 20 °C
Additional information
- Experimental VP = 13 Pa at 20 °C (static method); study results suspected to be influenced by trapped impurities.
- Weighted average QSAR based VP = 2.62E-23 Pa at 25°C (using EPI Suite v.4.11) and 2.36E-07 Pa at 25°C (T.E.S.T. v4.2.1). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within the applicability domain.
Overall, based on the above information, the test substance, 'di-C16-18 satd. and C18-24-unsatd. AAEMIM-MS' can be considered to have low volatility. However, the higher VP value of 13 Pa has been considered further for hazard assessment as a conservative approach.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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