2-[2-[4-[(2-cyanoethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate

Boiling point

Administrative data

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:

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:

2018

Materials and methods

Principles of method if other than guideline:

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). The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound by adding group increment values according to the relationship:

Tb = 198.2 + Σ( ni * gi )
where gi is a group increment value and ni is the number of times the group occurs in the compound.

The resulting Tb (deg K) is then corrected by one of the following equations:
Tb (corr) = Tb - 94.84 + 0.5577 Tb - 0.0007705 (Tb)2
[Tb <= 700 K]
Tb (corr) = Tb + 282.7 - 0.5209 Tb [Tb > 700 K]

The Stein and Brown (1994) method was developed using a training dataset of boiling points for 4426 diverse organic compounds collected from the Aldrich Handbook (Aldrich, 1990).
MPBPWIN incorporates additional extensions to Stein and Brown Method such as (1) new group contributions missing from Brown and Stein (e.g. thiophosphorus [P=S], quaternary ammonium) and (2) correction factors for specific types of compounds (e.g. amino acids, various aromatic nitrogen rings, and phosphates).

GLP compliance:

no

Type of method:

other: calculation

Test material

Test material information

Constituent 1

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

Results and discussion

Boiling point

Key result

Boiling pt.:

480 °C

Atm. press.:

1 013 hPa

Remarks on result:

other: Adapted Stein and Brown Method

Applicant's summary and conclusion

Conclusions:

Boiling Point: 480°C (Adapted Stein and Brown Method)