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Physical & Chemical properties

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
Qualifier:
according to guideline
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
Specific details on test material used for the study:
- Name of test material: Trisodium [2[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)] cuprate(3-)
- IUPAC name: Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra
- Molecular formula: C24H11Cl3CuN7O9S2.3Na
- Molecular weight: 822.41 g/mole
- Smiles :Clc4c(nc(nc4Cl)Cl)Nc5cc(cc7c5O[Cu]63N7=NC(c2ccccc2)N=N6c1c(cc(cc1)S(=O)(=O)O[Na])C(=O)O3)S(=O)(=O)O[Na]
- Inchl:
- Substance type: Organic
- Physical state: Solid
Key result
Type:
density
Density:
1.722 g/cm³
Remarks on result:
other: Estimated value is 1.722 ± 0.06 g/cm3
Conclusions:
The density of chemical Trisodium [2[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)] cuprate(3-) was estimated to be 1.722 ± 0.06 g/cm3
Executive summary:

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical Trisodium [2[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)] cuprate(3-) was estimated to be 1.722 ± 0.06 g/cm3.

Description of key information

The density of chemical Trisodium [2[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)] cuprate(3-) was estimated to be 1.722 ± 0.06 g/cm3

Key value for chemical safety assessment

Relative density at 20C:
1.722

Additional information

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical Trisodium [2[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)] cuprate(3-) was estimated to be 1.722 ± 0.06 g/cm3.