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EC number: 262-810-2 | CAS number: 61477-95-0
Vapour pressure
Administrative data
Link to relevant study record(s)
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- The calculation was done using the scientifically accepted software as recommended in REACH Guideline R.6 under REACH Regulation (EC) No 1907/2006.
SMILES (used for QSAR prediction): C(=O)(O)c1ccc(S(=O)(O)=NCl)cc1
ID of substance (used for QSAR prediction)
EC Number 262-810-2 Registry Number 61477-95-0 PubChem CID
Chemical Name monalazone disodium
Molecular Formula C7 H6 CL1 N1 O4 S1 Molecular weight (g/mole) 235.64 - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: See Any other information on results incl. tables section
- Conclusions:
- The estimated Vapour pressure is <0.01 Pa
Reference
Experimental Database Structure Match: no data
SMILES : c1cc(ccc1C(=O)O([Na]))S(=O)(=O)N([Na])CL
CHEM : Monalazone disodium
MOL FOR: C7 H4 CL1 N1 O4 S1 Na2
MOL WT : 279.61
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 576.85 deg C (Adapted Stein and Brown Method)
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 223.16 deg C (Gold and Ogle Method)
Mean Melt Pt : 286.50 deg C (Joback; Gold,Ogle Methods)
Selected MP: 248.50 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 576.85 deg C (estimated))
(Using MP: 248.50 deg C (estimated))
VP: 5.76E-016 mm Hg (Antoine Method)
: 7.68E-014 Pa (Antoine Method)
VP: 1.1E-012 mm Hg (Modified Grain Method)
: 1.47E-010 Pa (Modified Grain Method)
VP: 3.86E-012 mm Hg (Mackay Method)
: 5.15E-010 Pa (Mackay Method)
Selected VP: 1.1E-012 mm Hg (Modified Grain Method)
: 1.47E-010 Pa (Modified Grain Method)
Subcooled liquid VP: 2.95E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.94E-008 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -Cl | 34.08 | 34.08
Group | 1 | -COO- (ester) | 78.85 | 78.85
Group | 1 | >N- | 25.78 | 25.78
Group | 4 | CH (aromatic) | 28.53 | 114.12
Group | 2 | -C (aromatic) | 30.76 | 61.52
Group | 1 | >S(=O)(=O) | 171.58 | 171.58
Group | 1 | Metal (Na,K,Li) | 500.00 | 500.00
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1184.11
RESULT- corr | BOILING POINT in deg Kelvin | 850.01
| BOILING POINT in deg C | 576.85
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -Cl | 13.55 | 13.55
Group | 1 | -COO- (ester) | 53.60 | 53.60
Group | 1 | >N- | 48.84 | 48.84
Group | 4 | CH (aromatic) | 8.13 | 32.52
Group | 2 | -C (aromatic) | 37.02 | 74.04
Group | 1 | >S(=O)(=O) | 150.00 | 150.00
Group | 1 | Metal (Na,K,Li) | 350.00 | 350.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 845.05
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C | 349.84
-------------------------------------------------------
Description of key information
Estimated Vapour pressure is <0.01 Pa
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
The result was derived from valid QSAR method
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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