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EC number: 281-638-9 | CAS number: 84000-82-8
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 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
- 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.
Reference
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.
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