Registration Dossier
Registration Dossier
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EC number: 284-392-0 | CAS number: 84864-68-6
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
Data source
Reference
- Reference Type:
- other: Prediction model
- Title:
- Henry's law constant by EPI (Estimation Programs Interface) Suite
- Author:
- Sustainability Support Service (Europe) AB - estimated
- Year:
- 2 016
- Bibliographic source:
- Estimation Programs Interface Suite™ United States Environmental Protection Agency, Washington, DC, USA. version 4.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- EPI Suite estimation database
- GLP compliance:
- no
Test material
- Reference substance name:
- Sodium 2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate
- EC Number:
- 284-392-0
- EC Name:
- Sodium 2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate
- Cas Number:
- 84864-68-6
- Molecular formula:
- C18H11NO5S.Na
- IUPAC Name:
- sodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6-sulfonate
- Reference substance name:
- sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate
- IUPAC Name:
- sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate
- Details on test material:
- - Name of test material (as cited in study report): sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate
- Molecular formula (if other than submission substance): C18H11NO5S.Na
- Molecular weight (if other than submission substance): 375.335 g/mol
- Substance type: Organic
Constituent 1
Constituent 2
Results and discussion
Henry's Law constant H
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: 2.91E-015 Pa-m3/mole
Any other information on results incl. tables
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 1 Hydrogen to Carbon (aliphatic) Bonds | | -0.1197
HYDROGEN | 9 Hydrogen to Carbon (aromatic) Bonds | | -1.3886
FRAGMENT | 1 C-Car | | 0.1619
FRAGMENT | 2 C-CO | | 3.4114
FRAGMENT | 15 Car-Car | | 3.9571
FRAGMENT | 2 Car-CO | | 2.4775
FRAGMENT | 2 Car-Nar | | 3.2564
FRAGMENT | 1 Car-S | | 0.6345
FRAGMENT | 1 O-S | ESTIMATE| 0.2100
FRAGMENT | 2 O=S (sulfone-type) | ESTIMATE| 2.1000
FRAGMENT | 1 O-Na | ESTIMATE| 3.2300
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 17.931
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 2.87E-020 atm-m3/mole
= 1.17E-018 unitless
= 2.91E-015 Pa-m3/mole
Applicant's summary and conclusion
- Conclusions:
- The Henry's law Constant for the test material sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate is estimated to be 2.91E-015 Pa-m3/mole at 25 deg C by the EPI Suite estimation program.
- Executive summary:
The Henry's law Constant for the test material sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate is estimated to be 2.91E-015 Pa-m3/mole at 25 deg C by the EPI Suite estimation program.
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