Registration Dossier
Registration Dossier
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EC number: 258-203-7 | CAS number: 52821-24-6
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:
- other: Estimated data
- 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 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione and predicted 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: 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione
- Molecular formula: C18H20N2O4
- Molecular weight: 328.366 g/mol
- Smiles notation: c1ccc2C(=O)N(CCCO)C(=O)c3ccc(NCCCO)c1c23
- InChl: 1S/C18H20N2O4/c21-10-2-8-19-15-7-6-14-16-12(15)4-1-5-13(16)17(23)20(18(14)24)9-3-11-22/h1,4-7,19,21-22H,2-3,8-11H2
- Physical appearance : Solid
- Substance type: Organic - Key result
- Type:
- density
- Density:
- 1.378 g/cm³
- Temp.:
- 20 °C
- Remarks on result:
- other: Estimated value
- Remarks:
- at P=760 Torr
- Conclusions:
- Based on prediction done using ACD/I-Lab 2.0,the density of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 1.378 g/cm3 at 20 Deg C & 760 Torr.
- Executive summary:
Based on prediction done using ACD/I-Lab 2.0,the density of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 1.378 g/cm3 at 20 Deg C & 760 Torr.
Reference
Description of key information
Based on prediction done using ACD/I-Lab 2.0,the density of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 1.378 g/cm3 at 20 Deg C & 760 Torr.
Key value for chemical safety assessment
- Relative density at 20C:
- 1.378
Additional information
Based on prediction done using ACD/I-Lab 2.0,the density of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 1.378 g/cm3 at 20 Deg C & 760 Torr.
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