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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:
WATERNT Program (v1.01) was used to estimate the water solubility of test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
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: 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
- IUPAC name: 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
- Molecular formula: C18H19N5O4
- Molecular weight: 369.38 g/mole
- Smiles : Cc1cc(N(CCO)CCO)ccc1N=Nc1ccc(N(=O)=O)cc1C#N
- Substance type: Organic
- Physical state: Solid powder (violet)
Key result
Water solubility:
61.338 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: estimated value
Conclusions:
The estimated water solubility of test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS no. 12236-25-8) at 25 deg C was 61.338 mg/l.
Executive summary:

WATERNT Program (v1.01) was used to estimate the water solubility of the test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo] -5-nitrobenzonitrile (CAS no. 12236-25-8).

The estimated water solubility of the test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS no. 12236-25-8)

at 25 deg C was 61.338 mg/l.

Based on the estimated value, the test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS no. 12236-25-8)

was considered to be slightly soluble in water.

Description of key information

The estimated water solubility of test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS no. 12236-25-8) at 25 deg C was 61.338 mg/l.

Key value for chemical safety assessment

Water solubility:
61.338 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 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo] -5-nitrobenzonitrile (CAS no. 12236-25-8).

The estimated water solubility of the test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS no. 12236-25-8)

at 25 deg C was 61.338 mg/l.

Based on the estimated value, the test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS no. 12236-25-8)

was considered to be slightly soluble in water.