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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 test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl] phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9).
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 the test chemical: Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)
diazen-1-yl]naphthalene-1,5-disulfonate
- IUPAC name: trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene -1,5-disulfonate
- Molecular Formula: C22H17N4Na3O13S4
- Molecular Weight: 742.6253 g/mol
- SMILES Notation: [Na+].CC1C(N=Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O])C(=O)N(c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)N=1.[Na+].[Na+]
- InChI: 1S/C22H20N4O13S4.3Na/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42
(33,34)35)3-2-4-19(16)41(30,31)32;;;/h2-10,20H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/b24-23+;;;
- Substance Type: Organic
- Physical State: Solid
Key result
Water solubility:
0.33 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: estimated value
Conclusions:
The estimated water solubility of test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl] phenyl}-4,5-dihydro-1H- pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9) at 25 deg C was 0.33 mg/l.
Executive summary:

WSKOW v1.42 was used to estimate the water solubility of the test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy) ethanesulfonyl] phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9).

The estimated water solubility of the test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl] phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9) at 25 deg C was 0.33 mg/l.

Based on the estimated value, the test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl] phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9) was considered to be slightly soluble in water.

Description of key information

The estimated water solubility of test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl] phenyl}-4,5-dihydro-1H- pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9) at 25 deg C was 0.33 mg/l.

Key value for chemical safety assessment

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

Additional information

WSKOW v1.42 was used to estimate the water solubility of the test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy) ethanesulfonyl] phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9).

The estimated water solubility of the test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl] phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9) at 25 deg C was 0.33 mg/l.

Based on the estimated value, the test substance Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl] phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS no. 20298-05-9) was considered to be slightly soluble in water.