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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
Guideline:
other: estimated data
Principles of method if other than guideline:
WSKOW v1.42 was used to estimate the water solubility of 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)diazen-1-yl] -5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid.
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): 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid
- Molecular formula: C25H18ClN9O12S3
- Molecular weight: 768.1192 g/mol
- Smiles notation: C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)Cl
- InChl: 1S/C25H18ClN9O12S3/c26-23-29-24(27-12-2-1-3-16(10-12)49(42,43)44)31-25(30-23)28-13-4-9-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-5-7-15(8-6-14)48(39,40)41/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)/b33-32+
- Substance type: Organic
- Physical state: Solid
Key result
Water solubility:
1 000 000 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: Estimated data
Conclusions:
The estimated water solubility of 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid at 25 deg C was 1000000 mg/l.
Executive summary:

WSKOW v1.42 was used to estimate the water solubility of 4 -[(E)-2 -(5 -{[(2Z,4E)-6 -chloro-4 -[(3 -sulfophenyl)imino]-1,2,3,4 -tetrahydro-1,3,5 -triazin-2 -ylidene]amino}-2 -sulfophenyl)diazen-1 -yl]-5 -oxo-1 -(4 -sulfophenyl)- 4,5 -dihydro -1H-pyrazole-3 -carboxylic acid.

The estimated water solubility of 4 -[(E)-2 -(5 -{[(2Z,4E)-6 -chloro-4 -[(3 -sulfophenyl)imino]-1,2,3,4 -tetrahydro-1,3,5 -triazin-2 -ylidene]amino}-2 -sulfophenyl)diazen-1 -yl]-5 -oxo-1 -(4 -sulfophenyl)- 4,5 -dihydro -1H-pyrazole-3 -carboxylic acid at 25 deg C was 1000000 mg/l.

Based on the estimated value, 4 -[(E)-2 -(5 -{[(2Z,4E)-6 -chloro-4 -[(3 -sulfophenyl)imino]-1,2,3,4 -tetrahydro-1,3,5 -triazin-2 -ylidene]amino}-2 -sulfophenyl)diazen-1 -yl]-5 -oxo-1 -(4 -sulfophenyl)- 4,5 -dihydro -1H-pyrazole-3 -carboxylic acid was very soluble in water.

Description of key information

The estimated water solubility of 4 -[(E)-2 -(5 -{[(2Z,4E)-6 -chloro-4 -[(3 -sulfophenyl)imino]-1,2,3,4 -tetrahydro-1,3,5 -triazin-2 -ylidene]amino}-2 -sulfophenyl)diazen-1 -yl]-5 -oxo-1 -(4 -sulfophenyl)- 4,5 -dihydro -1H-pyrazole-3 -carboxylic acid at 25 deg C was 1000000 mg/l.

Key value for chemical safety assessment

Water solubility:
1 000 000 mg/L
at the temperature of:
25 °C

Additional information

WSKOW v1.42 was used to estimate the water solubility of 4 -[(E)-2 -(5 -{[(2Z,4E)-6 -chloro-4 -[(3 -sulfophenyl)imino]-1,2,3,4 -tetrahydro-1,3,5 -triazin-2 -ylidene]amino}-2 -sulfophenyl)diazen-1 -yl]-5 -oxo-1 -(4 -sulfophenyl)- 4,5 -dihydro -1H-pyrazole-3 -carboxylic acid.

The estimated water solubility of 4 -[(E)-2 -(5 -{[(2Z,4E)-6 -chloro-4 -[(3 -sulfophenyl)imino]-1,2,3,4 -tetrahydro-1,3,5 -triazin-2 -ylidene]amino}-2 -sulfophenyl)diazen-1 -yl]-5 -oxo-1 -(4 -sulfophenyl)- 4,5 -dihydro -1H-pyrazole-3 -carboxylic acid at 25 deg C was 1000000 mg/l.

Based on the estimated value, 4 -[(E)-2 -(5 -{[(2Z,4E)-6 -chloro-4 -[(3 -sulfophenyl)imino]-1,2,3,4 -tetrahydro-1,3,5 -triazin-2 -ylidene]amino}-2 -sulfophenyl)diazen-1 -yl]-5 -oxo-1 -(4 -sulfophenyl)- 4,5 -dihydro -1H-pyrazole-3 -carboxylic acid was very soluble in water.