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Density

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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:
other: Estimated data
Principles of method if other than guideline:
ACD/I-Lab accepts smiles of 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide 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 (IUPAC name): 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide
- Molecular formula: C18H17ClN4O5
- Molecular weight: 404.808 g/mol
- Smiles notation: O=C(Nc1ccc(OCC)cc1)[C@@H](\N=N\c1c([N+](=O)[O-])cc(cc1)Cl)C(=O)C
- InChl: 1S/C18H17ClN4O5/c1-3-28-14-7-5-13(6-8-14)20-18(25)17(11(2)24)22-21-15-9-4-12(19)10-16(15)23(26)27/h4-10,17H,3H2,1-2H3,(H,20,25)/b22-21+
- Substance type: Organic
- Physical state: Solid
Key result
Type:
density
Density:
1.38 g/cm³
Temp.:
20 °C
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using ACD/I-Lab 2.0, the density of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide was estimated to be 1.38 g/cm3 at temperature 20 Deg C.
Executive summary:

Based on prediction done using ACD/I-Lab 2.0, the density of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide was estimated to be 1.38 g/cm3 at temperature 20 Deg C.

Description of key information

Based on prediction done using ACD/I-Lab 2.0, the density of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide was estimated to be 1.38 g/cm3 at temperature 20 Deg C.

Key value for chemical safety assessment

Relative density at 20C:
1.38

Additional information

Based on prediction done using ACD/I-Lab 2.0, the density of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide was estimated to be 1.38 g/cm3 at temperature 20 Deg C.