Tetrasodium 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulphonato-1-naphthyl]azo]-7-sulphonato-1-naphthyl]azo]benzene-1,4-disulphonate

Density

Link to relevant study record(s)

Reference

Endpoint:

density, other

Remarks:

Density

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:

Estimated data from ACD/Labs

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

ACD/I-Lab accepts smiles of tetrasodium 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulphonato-1-naphthyl]azo]-7-sulphonato-1-naphthyl]azo]benzene-1,4-disulphonate and estimated data for density using v12.1.0.50375.

GLP compliance:

not specified

Type of method:

other: Estimated data from ACD/Labs

Specific details on test material used for the study:

- Name of test material : tetrasodium 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulphonato-1-naphthyl]azo]-7-sulphonato-1-naphthyl]azo]benzene-1,4-disulphonate- Molecular formula : C29H20ClN9O12S4.4Na- Molecular weight : 938.173 g/mol- Smiles notation : [Na+].[Na+].[Na+].[Na+].c1(c(cc(cc1)S(=O)(=O)[O-])\N=N\c1ccc(c2ccc(cc12)S(=O)(=O)[O-])\N=N\c1ccc(c2c(cccc12)S(=O)(=O)[O-])Nc1nc(nc(n1)N)Cl)S(=O)(=O)[O-]- InChl : 1S/C29H20ClN9O12S4.4Na/c30-27-33-28(31)35-29(34-27)32-22-10-9-20(17-2-1-3-25(26(17)22)55(49,50)51)37-36-19-7-8-21(18-12-14(52(40,41)42)4-6-16(18)19)38-39-23-13-15(53(43,44)45)5-11-24(23)54(46,47)48;;;;/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35);;;;/q;4*+1/p-4/b37-36+,39-38+;;;;- Substance type : Organic- Physical state : Solid

Key result

Type:

density

Density:

1.93 g/cm³

Remarks on result:

other: Estimated value

Conclusions:

Based on prediction done using ACD/I-Lab 2.0, the density of tetrasodium 2 -[[4 -[[4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-5 -sulphonato-1 -naphthyl]azo]-7 -sulphonato-1 -naphthyl]azo]benzene-1,4 -disulphonate was estimated to be 1.93 g/cm3.

Executive summary:

Based on prediction done using ACD/I-Lab 2.0, the density of tetrasodium 2 -[[4 -[[4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-5 -sulphonato-1 -naphthyl]azo]-7 -sulphonato-1 -naphthyl]azo]benzene-1,4 -disulphonate was estimated to be 1.93 g/cm3.

Description of key information

Based on prediction done using ACD/I-Lab 2.0, the density of tetrasodium 2 -[[4 -[[4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-5 -sulphonato-1 -naphthyl]azo]-7 -sulphonato-1 -naphthyl]azo]benzene-1,4 -disulphonate was estimated to be 1.93 g/cm3.

Additional information

Based on prediction done using ACD/I-Lab 2.0, the density of tetrasodium 2 -[[4 -[[4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-5 -sulphonato-1 -naphthyl]azo]-7 -sulphonato-1 -naphthyl]azo]benzene-1,4 -disulphonate was estimated to be 1.93 g/cm3.