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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 Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)] [3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen
GLP compliance:
not specified
Type of method:
other: estimated data
Specific details on test material used for the study:
- Name of test material : Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen
- Molecular formula : C38H36CrN11O10S
- Molecular weight : 890.831 g/mol
- Smiles notation : [Cr+3].c1(N2C([C@@-](C(=N2)C)\N=N\c2cc(cc([N+]([O-])=O)c2[O-])CC(C)(C)C)=O)cc(S(N)(=O)=O)ccc1.c1(ccccc1)N1N=C([C@@-](C1=O)\N=N\c1c(c(cc(c1)C)[N+]([O-])=O)[O-])C
- InChl : 1S/C21H23N6O6S.C17H14N5O4.Cr/c1-12-18(20(29)26(25-12)14-6-5-7-15(10-14)34(22,32)33)24-23-16-8-13(11-21(2,3)4)9-17(19(16)28)27(30)31;1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12;/h5-10,28H,11H2,1-4H3,(H2,22,32,33);3-9,23H,1-2H3;/q2*-1;+3/p-1/b24-23+;19-18+;
- Substance type: Organic
- Physical state: Solid
Key result
Water solubility:
0 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: Estimated data
Conclusions:
The estimated water solubility of Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3- onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen at 25 deg C was 2.51E-08 mg/l.
Executive summary:

WSKOW v1.42 was used to estimate the water solubility of Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen.

The estimated water solubility of Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen at 25 deg C was 2.51E-08 mg/l.

Based on the estimated value, Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was insoluble in water.

Description of key information

The estimated water solubility of Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 - onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen at 25 deg C was  2.51E-08 mg/l.

Key value for chemical safety assessment

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

Additional information

WSKOW v1.42 was used to estimate the water solubility of Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen.

The estimated water solubility of Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen at 25 deg C was 2.51E-08 mg/l.

Based on the estimated value, Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was insoluble in water.