ChemSpider 2D Image | 1-[5-(4-Chlorobenzyl)-1-(methoxyacetyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-phenoxyethanone | C31H36ClN3O4

1-[5-(4-Chlorobenzyl)-1-(methoxyacetyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-phenoxyethanone

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID77200588

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[5-(4-Chlorbenzyl)-1-(methoxyacetyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-phenoxyethanon [German] [ACD/IUPAC Name]
1-[5-(4-Chlorobenzyl)-1-(2-méthoxyacétyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododécin-9(2H)-yl]-2-phénoxyéthanone [French] [ACD/IUPAC Name]
1-[5-(4-Chlorobenzyl)-1-(methoxyacetyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-phenoxyethanone [ACD/IUPAC Name]
Ethanone, 1-[5-[(4-chlorophenyl)methyl]-1,3,4,5,6,7,8,10-octahydro-1-(2-methoxyacetyl)-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-phenoxy- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 741.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 402.5±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 152.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 19.17
ACD/KOC (pH 5.5): 76.79
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 829.65
ACD/KOC (pH 7.4): 3323.59
Polar Surface Area: 62 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 459.9±3.0 cm3

Click to predict properties on the Chemicalize site


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