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Physical & Chemical properties

Melting point / freezing point

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Reference
Endpoint:
melting point/freezing 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
Reference:
Composition 0
Composition 0
Qualifier:
according to
Guideline:
other: Estimated data
Principles of method if other than guideline:
MPBPVP v1.43 was used to estimate the Melting point of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material : 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride
- Molecular formula : C24H30Cl2N2
- Molecular weight : 417.421 g/mol
- Smiles notation : C1(=[N+](c2ccccc2C1(C)C)C)\C=C/c1c(cc(N(CCCl)CC)cc1)C.[ClH-]
- InChl : 1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid
Key result
Melting / freezing pt.:
272.63
Decomposition:
no
Sublimation:
no
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using MPBPVP v1.43,the melting point of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 272.63 Deg C.
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of 2 -[2 -[4 -[(2 -chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3 -trimethyl-3H-indolium chloride was predicted.

The melting point of 2 -[2 -[4 -[(2 -chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3 -trimethyl-3H-indolium chloride was estimated to be 272.63˚C.

Description of key information

Based on prediction done using MPBPVP v1.43,the melting point of 2 -[2 -[4 -[(2 -chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3 -trimethyl-3H-indolium chloride was  estimated to be 272.63 Deg C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
272.63 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of 2 -[2 -[4 -[(2 -chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3 -trimethyl-3H-indolium chloride was predicted.

The melting point of 2 -[2 -[4 -[(2 -chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3 -trimethyl-3H-indolium chloride was estimated to be 272.63˚C.