Registration Dossier
Registration Dossier
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EC number: 268-048-7 | CAS number: 67990-27-6
Density
Administrative data
Link to relevant study record(s)
- 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:
- Predicted data from ACD/Labs and Scifinder
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- ACD/I-Lab accepts smiles of test item and predicted data for density using v12.1.0.50375.
- GLP compliance:
- not specified
- Type of method:
- other: predicted data
- Specific details on test material used for the study:
- - Name of test material : 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] / C.I. Solvent Yellow 107
- IUPAC name : 2-[(E)-2-(4-{4-[(E)-2-(2-hydroxy-5-nonylphenyl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]-4-nonylphenol
- Molecular formula : C44H58N4O2
- Molecular weight : 674.9682 g/mol
- Smiles notation : CCCCCCCCCC1=CC(=NNC2=C(C=C(C=C2)C3=CC(=C(C=C3)NN=C4C=C(C=CC4=O)CCCCCCCCC)C)C)C(=O)C=C1
- InChl : 1S/C44H58N4O2/c1-5-7-9-11-13-15-17-19-35-21-27-43(49)41(31-35)47-45-39-25-23-37(29-33(39)3)38-24-26-40(34(4)30-38)46-48-42-32-36 (22-28-44(42)50)20-18-16-14-12-10-8-6-2/h21-32,49-50H,5-20H2,1-4H3/b47-45+,48-46+
- Substance type: Organic
- Physical state: Solid (Off white to slight yellow) - Key result
- Type:
- density
- Density:
- 1.06 g/cm³
- Temp.:
- 20 °C
- Remarks on result:
- other: Estimated value is 1.06 ± 0.1 g/cm3
- Remarks:
- 760 mmHg pressure
- Conclusions:
- The density of chemical 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] (CAS no. 67990-27-6) was estimated to be 1.06 ± 0.1 g/cm3 at 20 °C and 760 mmHg pressure.
- Executive summary:
Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis [4-nonylphenol] (CAS no. 67990-27-6) was estimated to be 1.06 ± 0.1 g/cm3 at 20 °C and 760 mmHg pressure.
Reference
Description of key information
The density of chemical 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] (CAS no. 67990-27-6) was estimated to be 1.06 ± 0.1 g/cm3 at 20 °C and 760 mmHg pressure.
Key value for chemical safety assessment
- Relative density at 20C:
- 1.06
Additional information
Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis [4-nonylphenol] (CAS no. 67990-27-6) was estimated to be 1.06 ± 0.1 g/cm3 at 20 °C and 760 mmHg pressure.
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