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Density

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Reference
Endpoint:
density, other
Remarks:
Density
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:
Predicted data from ACD/Labs
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
ACD/I-Lab accepts smiles of test item and predicted data for density using v12.1.0.50375.
GLP compliance:
not specified
Type of method:
other: predicted 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
Type:
density
Density:
1.81 g/cm³
Remarks on result:
other: Estimated value is 1.81 ± 0.1 g/cm3
Conclusions:
The density of 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 was estimated to be 1.81 ± 0.1 g/cm3.
Executive summary:

Based on prediction done using ACD/I-Lab 2.0, the density of 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 was estimated to be 1.81 ± 0.1 g/cm3.

Description of key information

The density of 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 was estimated to be 1.81 ± 0.1 g/cm3.

Key value for chemical safety assessment

Relative density at 20C:
1.81

Additional information

Based on prediction done using ACD/I-Lab 2.0, the density of 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 was estimated to be 1.81 ± 0.1 g/cm3.