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EC number: 248-890-1 | CAS number: 28188-41-2
Water solubility
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
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.
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