ChemSpider 2D Image | 4-(2,4-Dichlorophenoxy)-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-1-yl}-1-butanone | C21H29Cl2N3O3

4-(2,4-Dichlorophenoxy)-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-1-yl}-1-butanone

  • Molecular FormulaC21H29Cl2N3O3
  • Average mass442.379 Da
  • Monoisotopic mass441.158600 Da
  • ChemSpider ID31478722

More details:

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

1-Butanone, 4-(2,4-dichlorophenoxy)-1-[hexahydro-4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-1,4-diazepin-1-yl]- [ACD/Index Name]
4-(2,4-Dichlorophenoxy)-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-1-yl}-1-butanone [ACD/IUPAC Name]
4-(2,4-Dichlorophénoxy)-1-{4-[2-oxo-2-(1-pyrrolidinyl)éthyl]-1,4-diazépan-1-yl}-1-butanone [French] [ACD/IUPAC Name]
4-(2,4-Dichlorphenoxy)-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-1-yl}-1-butanon [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 335.0±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 67.24
ACD/KOC (pH 5.5): 539.34
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.39
ACD/KOC (pH 7.4): 1374.78
Polar Surface Area: 53 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 349.9±3.0 cm3

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