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Diss Factsheets

Physical & Chemical properties

Vapour pressure

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Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE: EPIWIN in QSAR Toolbox
2. MODEL (incl. version number); KOWWIN Program (v1.68)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: HN(C(=O)C(O)C(O)C(O)C(O)CO)CCCN(Cl)(C)(C)CCO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapor pressure
- Calculation based on 6 different fragments

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016

Materials and methods

Principles of method if other than guideline:
MPBPWIN (v1.43)
GLP compliance:
no
Type of method:
other: QSAR estimation

Test material

Constituent 1
Chemical structure
Reference substance name:
3-(D-gluconoylamino)propyl(2-hydroxyethyl)dimethylammonium chloride
EC Number:
257-440-3
EC Name:
3-(D-gluconoylamino)propyl(2-hydroxyethyl)dimethylammonium chloride
Cas Number:
51812-80-7
Molecular formula:
C13H29N2O7.Cl
IUPAC Name:
1-Propanaminium, 3-(D-gluconoylamino)-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride
Details on test material:
Smiles: HN(C(=O)C(O)C(O)C(O)C(O)CO)CCCN(Cl)(C)(C)CCO
Specific details on test material used for the study:
Smiles: N(C(=O)C(O)C(O)C(O)C(O)CO)CCCN(CL)(C)(C)CCO

Results and discussion

Vapour pressureopen allclose all
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
not determinable
Remarks:
Based on a theoretical boiling point of 744.24 °C.
Test no.:
#2
Temp.:
25 °C
Vapour pressure:
484 Pa
Remarks on result:
other:
Remarks:
Based on temperature at which decomposition is thought to start

Any other information on results incl. tables

Vapor Pressure Estimations (25 deg C):

(Using BP: 744.24 deg C (estimated))

(Using MP: 326.69 deg C (estimated))

VP: 4.76E-033 Pa (Antoine Method)

VP: 4.57E-021 Pa (Modified Grain Method)

VP: 2.97E-015 Pa (Mackay Method)

Selected VP: 4.57E-021 Pa (Modified Grain Method)

Subcooled liquid VP: 1.17E-017 Pa (25 deg C, Mod-Grain method)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 125.00 deg C (user entered))

 (MP not used for liquids)

VP: 528 Pa (Antoine Method)

VP: 440 Pa (Modified Grain Method)

 VP: 2120 Pa (Mackay Method)

 Selected VP: 484 Pa (Mean of Antoine & Grain methods)

 

Applicant's summary and conclusion

Conclusions:
Experimental determination of vapour pressure at 25°C is impossible due to decomposition of the substance before boiling point has been reached. Comparing calculated vapor pressures based on theoretical boiling point (744°C) or limit temperature before decomposition (125°C) results in a vlaue between 4.57E-21 Pa and 484 Pa.