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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
Composition 0
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
WATERNT Program (v1.01) was used to estimate the water solubility of test substance Acid Yellow 49 (CAS no. 12239-15-5)
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: 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid / Acid Yellow 49
- IUPAC name: 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid
- Molecular formula: C16H13Cl2N5O3S
- Molecular weight: 426.283 g/mole
- Smiles :n1(c2ccccc2)c(c(\N=N\c2c(cc(S(O)(=O)=O)c(c2)Cl)Cl)c(n1)C)N
- Inchl: 1S/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26)/b21-20+
- Substance type: Organic
- Physical state: Solid powder (yellow)
Key result
Water solubility:
6 662.3 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: estimated value
Conclusions:
The estimated water solubility of test substance Acid Yellow 49 (CAS no. 12239-15-5) at 25 deg C was 6662.3 mg/l.
Executive summary:

WATERNT Program (v1.01) was used to estimate the water solubility of the test substance Acid Yellow 49 (CAS no. 12239-15-5).

The estimated water solubility of the test substance Acid Yellow 49 (CAS no. 12239-15-5) at 25 deg C was 6662.3 mg/l.

Based on the estimated value, the test substance Acid Yellow 49 (CAS no. 12239-15-5) was considered to be soluble in water.

Description of key information

The estimated water solubility of test substance Acid Yellow 49 (CAS no. 12239-15-5) at 25 deg C was 0.2734 mg/l.

Key value for chemical safety assessment

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

Additional information

WATERNT Program (v1.01) was used to estimate the water solubility of the test substance Acid Yellow 49 (CAS no. 12239-15-5).

The estimated water solubility of the test substance Acid Yellow 49 (CAS no. 12239-15-5) at 25 deg C was 6662.3 mg/l.

Based on the estimated value, the test substance Acid Yellow 49 (CAS no. 12239-15-5) was considered to be soluble in water.