ChemSpider 2D Image | 5-(4-Butoxyphenyl)-7-methyl-2-[4-(2-methyl-2-propanyl)phenyl]-1H-1,3,4-benzotriazepine | C29H33N3O

5-(4-Butoxyphenyl)-7-methyl-2-[4-(2-methyl-2-propanyl)phenyl]-1H-1,3,4-benzotriazepine

  • Molecular FormulaC29H33N3O
  • Average mass439.592 Da
  • Monoisotopic mass439.262360 Da
  • ChemSpider ID17826187

More details:

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

3H-1,3,4-Benzotriazepine, 5-(4-butoxyphenyl)-2-[4-(1,1-dimethylethyl)phenyl]-7-methyl- [ACD/Index Name]
5-(4-Butoxyphenyl)-7-methyl-2-[4-(2-methyl-2-propanyl)phenyl]-1H-1,3,4-benzotriazepin [German] [ACD/IUPAC Name]
5-(4-Butoxyphenyl)-7-methyl-2-[4-(2-methyl-2-propanyl)phenyl]-1H-1,3,4-benzotriazepine [ACD/IUPAC Name]
5-(4-Butoxyphényl)-7-méthyl-2-[4-(2-méthyl-2-propanyl)phényl]-1H-1,3,4-benzotriazépine [French] [ACD/IUPAC Name]
5-(4-BUTOXYPHENYL)-2-(4-TERT-BUTYLPHENYL)-7-METHYL-3H-1,3,4-BENZOTRIAZEPINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.2±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 136.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 216142.73
ACD/KOC (pH 5.5): 228174.11
ACD/LogD (pH 7.4): 7.33
ACD/BCF (pH 7.4): 219481.66
ACD/KOC (pH 7.4): 231698.89
Polar Surface Area: 46 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 38.2±7.0 dyne/cm
Molar Volume: 406.6±7.0 cm3

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