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Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Data is from HENRYWIN (v3.20) Program
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): 1,3-thiazolidine-2,4-dione
- Molecular formula: C3H3NO2S
- Molecular weight: 117.1277 g/mol
- Substance type: organic
- Physical state: Solid
- Smiles notation: C1C(=O)NC(=O)S1
- InChl: 1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Key result
H:
0.134 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Atmospheric pressure was not available

HENRYWIN (v3.20) Program Results:

=============================

Bond Est : 1.32E-006 atm-m3/mole (1.34E-001 Pa-m3/mole)

Group Est: Incomplete

SMILES : C1C(=O)NC(=O)S1

CHEM :

MOL FOR: C3 H3 N1 O2 S1

MOL WT : 117.12

--------------------------- HENRYWIN v3.20 Results --------------------------

----------+---------------------------------------------+---------+----------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

----------+---------------------------------------------+---------+----------

HYDROGEN | 2 Hydrogen to Carbon (aliphatic) Bonds | | -0.2394

HYDROGEN | 1 Hydrogen to Nitrogen Bonds | | 1.2835

FRAGMENT | 1 C-CO | | 1.7057

FRAGMENT | 1 C-S | | 1.1056

FRAGMENT | 2 CO-N | | 4.8522

FRAGMENT | 1 CO-S | ESTIMATE| 0.5000

FACTOR | * -N-CO-S- Thiocarbamate | | -1.7400

FACTOR | * Two or more N-CO bonds | | -3.2000

----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 4.268

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 1.32E-006 atm-m3/mole

= 5.40E-005 unitless

= 1.34E-001 Pa-m3/mole

Conclusions:
Henry's Law constant of test substance 2, 4-Thiazolidinedione was estimated to be 0.134 Pa m³/mol at 25 deg.C
Executive summary:

HENRYWIN v3.20 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the Henry's Law constant of test compound 2, 4-Thiazolidinedione (CAS No. 2295 -31 -0). Henry's Law constant of test substance 2, 4-Thiazolidinedione was estimated to be 0.134 Pa m³/mol at 25 deg.C

Description of key information

HENRYWIN v3.20 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the Henry's Law constant of test compound 2, 4-Thiazolidinedione (CAS No. 2295 -31 -0). Henry's Law constant of test substance 2, 4-Thiazolidinedione was estimated to be 0.134 Pa m³/mol at 25 deg.C

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.134
at the temperature of:
25 °C

Additional information

HENRYWIN v3.20 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the Henry's Law constant of test compound 2, 4-Thiazolidinedione (CAS No. 2295 -31 -0). Henry's Law constant of test substance 2, 4-Thiazolidinedione was estimated to be 0.134 Pa m³/mol at 25 deg.C