Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate

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 Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl-5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7)

GLP compliance:

not specified

Type of method:

other: Estimated by calculation

Specific details on test material used for the study:

- Name of test material: Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate- IUPAC name: Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino] -9,10-dihydro-9,10-dioxoanthracene-2-sulphonate- Molecular formula: C32H26ClN7O11S3.3Na- Molecular weight: 882.193 g/mole- Smiles : [Na+].[Na+].[Na+].c1(c(cc(c2C(c3ccccc3C(c12)=O)=O)Nc1c(c(c(c(c1C)S(=O)(=O)[O-])C)Nc1nc(nc(n1)Cl)Nc1c(cccc1)S(=O)(=O)[O-])C) S(=O) (=O)[O-])N- Inchl: 1S/C32H26ClN7O11S3.3Na/c1-13-25(35-19-12-21(53(46,47)48)24(34)23-22(19)27(41)16-8-4-5-9-17(16)28(23)42)14(2)29(54(49,50)51) 15(3)26(13)37-32-39-30(33)38-31(40-32)36-18-10-6-7-11-20(18)52(43,44)45;;;/h4-12,35H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,36,37,38,39,40);;;/q;3*+1/p-3- Substance type: Organic- Physical state: Solid powder

Key result

Boiling pt.:

1 319.02 °C

Remarks on result:

other: Estimated value

Conclusions:

Based on prediction done using MPBPVP v1.43,the Boiling point of chemical Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino] -1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl-5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) was estimated to be 1319.02 ˚C.

Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43,the Boiling point of chemical Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl-5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) was predicted.

The boiling point of chemical Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) was estimated to be 1319.02˚C.

Description of key information

Based on prediction done using MPBPVP v1.43,the Boiling point of chemical Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino] -1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl-5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) was  estimated to be 1319.02 ˚C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

1 319.02 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43,the Boiling point of chemical Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl-5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) was predicted.

The boiling point of chemical Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) was estimated to be 1319.02˚C.