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Physical & Chemical properties

Melting point / freezing point

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Reference
Endpoint:
melting point/freezing point
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 developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Estimated data
Principles of method if other than guideline:
MPBPVP v1.43 was used to estimate the Melting point 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-)
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
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
Melting / freezing pt.:
349.84 °C
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using MPBPVP v1.43, the melting point 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 349.84 ˚C.
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point 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 predicted.

The melting point 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 349.84 ˚C.

Description of key information

Based on prediction done using MPBPVP v1.43, the melting point 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 349.84 ˚C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
349.84 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point 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 predicted.

The melting point 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 349.84 ˚C.