Registration Dossier
Registration Dossier
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EC number: 276-470-8 | CAS number: 72208-20-9
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
EpiSuite / MPBPWIN
2. MODEL (incl. version number)
EpiSuite 4.1
MPBPWIN version 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS : 72208-20-9
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attachment
5. APPLICABILITY DOMAIN
See attachment
6. ADEQUACY OF THE RESULT
See attachment
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
- Principles of method if other than guideline:
- Calculation of vapour pressure at 20°C modules embedded in MPBWIN v.1.43
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method. - GLP compliance:
- no
- Type of method:
- other: calculation
Test material
- Reference substance name:
- 2-[2-[4-[(2-cyanoethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate
- EC Number:
- 276-470-8
- EC Name:
- 2-[2-[4-[(2-cyanoethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate
- Cas Number:
- 72208-20-9
- Molecular formula:
- C25H30N3.H2O4P C25H32N3O4P
- IUPAC Name:
- 2-[2-[4-[(2-cyanoethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate
Constituent 1
Results and discussion
Vapour pressure
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Modified Grain Method
Applicant's summary and conclusion
- Conclusions:
- The calculated vapour pressure at 25°C calculated according to the Modified Grain Method to be 8.07E-9 Pa
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