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

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

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID77200607

More details:

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

1-[5-(4-Chlorbenzyl)-9-(2-methoxybenzoyl)-3,4,5,6,7,8,9,10-octahydro-1,5,9-benzotriazacyclododecin-1(2H)-yl]-2-methoxyethanon [German] [ACD/IUPAC Name]
1-[5-(4-Chlorobenzyl)-9-(2-methoxybenzoyl)-3,4,5,6,7,8,9,10-octahydro-1,5,9-benzotriazacyclododecin-1(2H)-yl]-2-methoxyethanone [ACD/IUPAC Name]
1-[5-(4-Chlorobenzyl)-9-(2-méthoxybenzoyl)-3,4,5,6,7,8,9,10-octahydro-1,5,9-benzotriazacyclododécin-1(2H)-yl]-2-méthoxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-[(4-chlorophenyl)methyl]-3,4,5,6,7,8,9,10-octahydro-9-(2-methoxybenzoyl)-1,5,9-benzotriazacyclododecin-1(2H)-yl]-2-methoxy- [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: 734.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.8±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 153.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 20.25
ACD/KOC (pH 5.5): 79.49
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 881.65
ACD/KOC (pH 7.4): 3460.71
Polar Surface Area: 62 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 461.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement