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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:
WSKOW v1.42 was used to estimate the water solubility of Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino] -1,3,5-triazin-2-yl] amino] -2-sulphonatophenyl]azo] -4-hydroxy-5-[(1-oxopropyl)amino]naphthalene-2,7-disulphonate (CAS no. 80019-42-7)
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:Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino] -2-sulphonatophenyl]azo]-4-hydroxy-5-[(1-oxopropyl)amino]naphthalene-2,7-disulphonate
- IUPAC name: Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulphonatophenyl] azo]-4-hydroxy-5-[(1-oxopropyl)amino]naphthalene-2,7-disulphonate
- Molecular formula: C30H27ClN8O17S5.4Na
- Molecular weight: 1055.29 g/mole
- Smiles :[Na+].[Na+].[Na+].[Na+].c1c(c(c(c2c(cc(cc12)S(=O)(=O)[O-])NC(CC)=O)O)\N=N\c1c(ccc(c1)Nc1nc(nc(n1)Cl)Nc1cc(ccc1)S(=O)(=O) CCOS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
- Inchl: 1S/C30H27ClN8O17S5.4Na/c1-2-24(40)34-21-14-19(58(44,45)46)10-15-11-23(60(50,51)52)26(27(41)25(15)21)39-38-20-13-17(6-7-22(20) 59(47,48)49)33-30-36-28(31)35-29(37-30)32-16-4-3-5-18(12-16)57(42,43)9-8-56-61(53,54)55;;;;/h3-7,10-14,41H,2,8-9H2,1H3,(H,34,40)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,32,33,35,36,37);;;;/q;4*+1/p-4/b39-38+;;;;
- Substance type: Organic
- Physical state: Solid crystalline
Key result
Water solubility:
2.48 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: estimated value
Conclusions:
The estimated water solubility of test substance Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl] amino] -2-sulphonatophenyl]azo] -4-hydroxy-5-[(1-oxopropyl)amino]naphthalene-2,7-disulphonate (CAS no. 80019-42-7) at 25 deg C was 2.48 mg/l.
Executive summary:

WSKOW v1.42 was used to estimate the water solubility of the given test substance.

The estimated water solubility of the test substance Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino] -1,3,5-triazin-2-yl] amino] -2-sulphonatophenyl]azo] -4-hydroxy-5-[(1-oxopropyl)amino]naphthalene-2,7-disulphonate (CAS no. 80019-42-7)

at 25 deg C was 2.48 mg/l.

Based on the estimated value, the given test substance was considered to be slightly soluble in water.

Description of key information

The estimated water solubility of test substance Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino] -1,3,5-triazin-2-yl] amino] -2-sulphonatophenyl]azo] -4-hydroxy-5-[(1-oxopropyl)amino]naphthalene-2,7-disulphonate (CAS no. 80019-42-7) at 25 deg C was 2.48 mg/l.

Key value for chemical safety assessment

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

Additional information

WSKOW v1.42 was used to estimate the water solubility of the given test substance.

The estimated water solubility of the test substance Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino] -1,3,5-triazin-2-yl] amino] -2-sulphonatophenyl]azo]-4-hydroxy-5-[(1-oxopropyl)amino]naphthalene-2,7-disulphonate (CAS no. 80019-42-7)

at 25 deg C was 2.48 mg/l.

Based on the estimated value, the given test substance was considered to be slightly soluble in water.