Registration Dossier

Physical & Chemical properties

Surface tension

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
surface tension
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:
Predicted data from ACD Labs.
Reference:
Composition 0
Qualifier:
no guideline available
Principles of method if other than guideline:
ACD/I-Lab accepts smiles of test item and predicted data for surface tension using v12.1.0.50375.
GLP compliance:
not specified
Type of method:
other: no data
Test material information:
Composition 1
Specific details on test material used for the study:
Name of the test chemical: 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid
Molecular formula: C20H16ClN9O10S3
Molecular weight: 674.0504 g/mol
Smiles Notation: S(=O)(=O)(c1c(/N=N/c2c(NC(=O)N)cc(Nc3nc(nc(n3)Cl)N)cc2)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)O
InChI: 1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40) 3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+
Substance Type: Organic
Physical State: Solid
Key result
Surface tension:
110.4 other: dyne/cm
Remarks on result:
other: Estimated value= 110.4 ± 7.0 dyne/cm
Conclusions:
The surface tension for chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid was predicted to be 110.4 ± 7.0 dyne/cm.
Executive summary:

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5- triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid was predicted to be 110.4 ± 7.0 dyne/cm.

Description of key information

The surface tension for chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo] naphthalene-1,3,6-trisulphonic acid was predicted to be 110.4 ± 7.0 dyne/cm.

Key value for chemical safety assessment

Surface tension:
110.4

Additional information

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6- chloro-1,3 ,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid was predicted to be 110.4 ± 7.0 dyne/cm.