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Physical & Chemical properties

Boiling point

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Reference
Endpoint:
boiling 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:
other: as mentioned below
Principles of method if other than guideline:
MPBPVP v1.43 was used to estimate the Boiling point of test chemical.
GLP compliance:
no
Type of method:
other: Estimated by calculation
Specific details on test material used for the study:
Name of the test chemical: 4-[[5-(anilino)carbonyl-2-methoxyphenyl]azo]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
IUPAC name: 3-hydroxy-4-{[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl}-N-(3-nitrophenyl)-2-naphthamide
Common Name: C. I Pigment Red 31
Molecular formula: C31 H23 N5 O6
Molecular weight: 561.56 g/mol
SMILES notation: C(=O)(c1c(O)c(N=Nc2c(OC)ccc(C(=O)Nc3ccccc3)c2)c2c(cccc2)c1)Nc1cc(N(=O)=O)ccc1
InChI: 1S/C31H23N5O6/c1-42-27-15-14-20(30(38)32-21-9-3-2-4-10-21)17-26(27)34-35-28-24-13-6-5-8-19(24)16-25(29(28)37)31(39) 33-22-11-7-12-23(18-22)36(40)41/h2-18,37H,1H3,(H,32,38)(H,33,39)/b35-34+
Substance type: Organic
Physical state: Solid Powder
Key result
Boiling pt.:
869.71 °C
Decomposition:
no
Remarks on result:
other: Estimated value
Conclusions:
The boiling point of test chemical was estimated to be 869.71˚C.
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the Boiling point of test chemical was predicted.

The boiling point of test chemical was estimated to be 869.71˚C.

Description of key information

The boiling point of test chemical was estimated to be 869.71˚C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
869.71 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43, the Boiling point of test chemical was predicted.

The boiling point of test chemical was estimated to be 869.71˚C.