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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
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 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide
GLP compliance:
not specified
Type of method:
other: estimated data
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide
- Molecular formula: C18H17ClN4O5
- Molecular weight: 404.808 g/mol
- Smiles notation: O=C(Nc1ccc(OCC)cc1)[C@@H](\N=N\c1c([N+](=O)[O-])cc(cc1)Cl)C(=O)C
- InChl: 1S/C18H17ClN4O5/c1-3-28-14-7-5-13(6-8-14)20-18(25)17(11(2)24)22-21-15-9-4-12(19)10-16(15)23(26)27/h4-10,17H,3H2,1-2H3,(H,20,25)/b22-21+
- Substance type: Organic
- Physical state: Solid
Key result
Water solubility:
0.123 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: Estimated data
Conclusions:
The estimated water solubility of 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide at 25 deg C was 0.1227 mg/l.
Executive summary:

WSKOW v1.42 was used to estimate the water solubility of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide.

The estimated water solubility of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide at 25 deg C was 0.1227 mg/l.

Based on the estimated value, 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide was slightly soluble in water.

Description of key information

The estimated water solubility of 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide at 25 deg C was  0.1227 mg/l.

Key value for chemical safety assessment

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

Additional information

WSKOW v1.42 was used to estimate the water solubility of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide.

The estimated water solubility of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide at 25 deg C was 0.1227 mg/l.

Based on the estimated value, 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide was slightly soluble in water.