Registration Dossier
Registration Dossier
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EC number: 227-918-6 | CAS number: 6035-94-5
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Data is from modelling database
- Justification for type of information:
- Data is from modelling database developed by US-EPA
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- OPERA V1.02 (OPEn (quantitative) structure-activity Relationship Application) and NICEATM (QSAR) models were used to predict the melting point of chemical Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate.
- GLP compliance:
- not specified
- Type of method:
- other: Predicted data from modelling database
- Specific details on test material used for the study:
- - Name of test material: Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate
- IUPAC name: 4-amino-N-(4-aminophenyl)-N-(4-methylidenecyclohexa-2,5-dien-1-ylidene)anilinium acetate
- Molecular formula: C21H21N3O2
- Molecular weight: 347.416 g/mole
- Smiles : N=C1C=C\C(C=C1)=C(\c1ccc(N)cc1)c1ccc(N)cc1.C(C)(=O)O
- Inchl: 1S/C19H17N3.C2H4O2/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;1-2(3)4/h1-12,20H,21-22H2;1H3,(H,3,4)
- Substance type: Organic
- Physical state: Solid - Key result
- Boiling pt.:
- 361 °C
- Remarks on result:
- other: Estimated value
- Conclusions:
- Based on prediction done from modelling database CompTox Chemistry Dashboard, the boiling point of chemical Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate was estimated to be 361 °C.
- Executive summary:
Based on prediction done from CompTox Chemistry Dashboard which uses OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 and NICEATM models to predict the boiling point of chemical Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate.
The boiling point of chemical Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate was estimated to be 361 °C
Reference
Description of key information
Based on prediction done from modelling database CompTox Chemistry Dashboard, the boiling point of chemical Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate was estimated to be 361 °C.
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 361 °C
Additional information
Based on prediction done from CompTox Chemistry Dashboard which uses OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 and NICEATM models to predict the boiling point of chemical Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate.
The boiling point of chemical Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate was estimated to be 361 °C.
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