Registration Dossier
Registration Dossier
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EC number: 400-820-2 | CAS number: 84268-33-7
Boiling point
Administrative data
- Endpoint:
- boiling point
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: scientifically accepted calculation method
Data source
Reference
- Reference Type:
- other: estimation software
- Title:
- Unnamed
- Year:
- 2 000
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6, May 2008
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The computer program MPBPWIN (v1.43) by US-EPA is used for this estimation. MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: estimated by calculation
Test material
- Reference substance name:
- -
- EC Number:
- 400-820-2
- EC Name:
- -
- Cas Number:
- 84268-33-7
- Molecular formula:
- C20H23N3O3
- IUPAC Name:
- Methyl 3-[3-(2H-benzotriazol-2-yl)-4-hydroxy-5-(2-methyl-2-propanyl)phenyl]propanoate
- Test material form:
- not specified
- Details on test material:
- SMILES notation: COC(=O)CCC1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C
Constituent 1
Results and discussion
Boiling point
- Boiling pt.:
- 492.4 °C
- Atm. press.:
- 760 mm Hg
- Remarks on result:
- other: calculated with MPBPWIN v1.43 , (Adapted Stein and Brown Method)
Applicant's summary and conclusion
- Conclusions:
- boiling point at 760 mm Hg= 492.4 °C (calculated)
- Executive summary:
The estimation of the boiling point (at 760 mm Hg) can be done by the MPBPWIN program (v 1.43)owned by the U.S. Environmental Protection Agency. This program requires just the input of the chemical structure of the desired compound by SMILES notation.
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994). By taking this method into account the substance of interest has an estimated boiling point of 492.4 °C.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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