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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
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:
data is from modelling database
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
WSKOW v1.42 was used to estimate the water solubility of test substance 3-(bromomethyl)benzonitrile
GLP compliance:
not specified
Type of method:
other: estimated data
Specific details on test material used for the study:
- Name of the test material: α-bromo-m-toluonitrile
- IUPAC name: 3-(bromomethyl)benzonitrile
- Molecular formula: C8H6BrN
- Molecular weight: 196.046 g/mol
- Smiles: N#Cc1cc(CBr)ccc1
- Inchi: 1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
- Substance type: Organic
- Physical state : Solid crystalline powder (Off white)
Key result
Water solubility:
209 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: estimated value
Conclusions:
The estimated water solubility of test substance 3-(bromomethyl)benzonitrile at 25 deg C was 209 mg/l.
Executive summary:

WSKOW v1.42 was used to estimate the water solubility of the test substance 3-(bromomethyl)benzonitrile.

The estimated water solubility of the test substance 3-(bromomethyl)benzonitrile at 25 deg C was 209 mg/L.

Based on the estimated value, the test substance 3-(bromomethyl)benzonitrile was considered to be moderately soluble in water.

Description of key information

The estimated water solubility of test substance 3-(bromomethyl)benzonitrile at 25 deg C was 209 mg/l.

Key value for chemical safety assessment

Water solubility:
209 mg/L
at the temperature of:
25 °C

Additional information

WSKOW v1.42 was used to estimate the water solubility of the test substance 3-(bromomethyl)benzonitrile.

The estimated water solubility of the test substance 3-(bromomethyl)benzonitrile at 25 deg C was 209 mg/L.

Based on the estimated value, the test substance 3-(bromomethyl)benzonitrile was considered to be moderately soluble in water.