ChemSpider 2D Image | Dibenzyl 2,2'-(4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane-1,8-diyl)bis(5-methylbenzoate) | C42H52N4O4

Dibenzyl 2,2'-(4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane-1,8-diyl)bis(5-methylbenzoate)

  • Molecular FormulaC42H52N4O4
  • Average mass676.887 Da
  • Monoisotopic mass676.398865 Da
  • ChemSpider ID30782347

More details:

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

2,2'-(4,11-Diméthyl-1,4,8,11-tétraazacyclotétradécane-1,8-diyl)bis(5-méthylbenzoate) de dibenzyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,2'-(4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane-1,8-diyl)bis[5-methyl-, bis(phenylmethyl) ester [ACD/Index Name]
Dibenzyl 2,2'-(4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane-1,8-diyl)bis(5-methylbenzoate) [ACD/IUPAC Name]
Dibenzyl-2,2'-(4,11-dimethyl-1,4,8,11-tetraazacyclotetradecan-1,8-diyl)bis(5-methylbenzoat) [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 789.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 431.1±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 200.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.65
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 185.98
ACD/KOC (pH 5.5): 101.88
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 27414.52
ACD/KOC (pH 7.4): 15017.50
Polar Surface Area: 66 Å2
Polarizability: 79.6±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 610.7±3.0 cm3

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