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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
Reference:
Composition 0
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 substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
GLP compliance:
not specified
Type of method:
other: estimated data
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- IUPAC name: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula: C18H21N6.C2H3O2
- Molecular weight: 380.4496 g/mole
- Smiles : CC(=O)[O-].Cn1cn[n+](c1/N=N/c2ccc(cc2)N(C)Cc3ccccc3)C
- Inchl: 1S/C18H21N6.C2H4O2/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;1-2(3)4/h4-12,14H,13H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Liquid
Key result
Water solubility:
248 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: estimated value
Conclusions:
The estimated water solubility of substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate at 25 deg C was 248 mg/l
Executive summary:

WSKOW v1.42 was used to estimate the water solubility of the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]- 1H-1,2,4-triazolium acetate.

The estimated water solubility of the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate at 25 deg C was 248 mg/l.

Based on the estimated value, the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was considered to be moderately soluble in water.

Description of key information

The estimated water solubility of substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate at 25 deg C was 248 mg/l.

Key value for chemical safety assessment

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

Additional information

WSKOW v1.42 was used to estimate the water solubility of the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]- 1H-1,2,4-triazolium acetate.

The estimated water solubility of the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate at 25 deg C was 248 mg/l.

Based on the estimated value, the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was considered to be moderately soluble in water.