1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate

Boiling point

Link to relevant study record(s)

Reference

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:

Data is from modelling database developed by USEPA

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

MPBPVP v1.43 was used to estimate the Boiling point of chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate

GLP compliance:

not specified

Type of method:

other: Estimated by calculation

Specific details on test material used for the study:

- Name of test material: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- IUPAC name: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula: C18H21N6.C2H3O2
- Molecular weight: 380.4496 g/mole
- Smiles : CC(=O)[O-].Cn1cn[n+](c1/N=N/c2ccc(cc2)N(C)Cc3ccccc3)C
- Inchl: 1S/C18H21N6.C2H4O2/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;1-2(3)4/h4-12,14H,13H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Liquid

Key result

Boiling pt.:

629 °C

Remarks on result:

other: Estimated value

Conclusions:

Based on prediction done using MPBPVP v1.43,the Boiling point of chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be 629 ˚C

Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the Boiling point of chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was predicted.

The boiling point of chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be 629 ˚C.

Description of key information

Based on prediction done using MPBPVP v1.43, 492.38the Boiling point of chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was  estimated to be 492.38 ˚C

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

492.38 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43, the Boiling point of chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was predicted.

The boiling point of chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be 492.38 ˚C.