ChemSpider 2D Image | 1-{2-[(1S)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane | C22H28ClNO

1-{2-[(1S)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane

  • Molecular FormulaC22H28ClNO
  • Average mass357.917 Da
  • Monoisotopic mass357.185944 Da
  • ChemSpider ID32809824

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{2-[(1S)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane [ACD/IUPAC Name]
1-{2-[(1S)-1-(4-Chlorophényl)-1-phényléthoxy]éthyl}azépane [French] [ACD/IUPAC Name]
1-{2-[(1S)-1-(4-Chlorphenyl)-1-phenylethoxy]ethyl}azepan [German] [ACD/IUPAC Name]
1H-Azepine, 1-[2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]hexahydro- [ACD/Index Name]
64294-95-7 [RN]
setastine [INN]
UNII-6G3OCF528J

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

Density: 1.1±0.1 g/cm3
Boiling Point: 447.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.2±25.9 °C
Index of Refraction: 1.551
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 25.17
ACD/KOC (pH 5.5): 52.06
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 694.23
ACD/KOC (pH 7.4): 1436.21
Polar Surface Area: 12 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 328.8±3.0 cm3

Click to predict properties on the Chemicalize site


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