ChemSpider 2D Image | 2-Oxo-2-[(1-phenylbutyl)amino]ethyl 4-(1,3-dithiolan-2-yl)benzoate | C22H25NO3S2

2-Oxo-2-[(1-phenylbutyl)amino]ethyl 4-(1,3-dithiolan-2-yl)benzoate

  • Molecular FormulaC22H25NO3S2
  • Average mass415.569 Da
  • Monoisotopic mass415.127594 Da
  • ChemSpider ID22291311

More details:

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

2-Oxo-2-[(1-phenylbutyl)amino]ethyl 4-(1,3-dithiolan-2-yl)benzoate [ACD/IUPAC Name]
2-Oxo-2-[(1-phenylbutyl)amino]ethyl-4-(1,3-dithiolan-2-yl)benzoat [German] [ACD/IUPAC Name]
4-(1,3-Dithiolan-2-yl)benzoate de 2-oxo-2-[(1-phénylbutyl)amino]éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,3-dithiolan-2-yl)-, 2-oxo-2-[(1-phenylbutyl)amino]ethyl ester [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: 655.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.1±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3847.51
ACD/KOC (pH 5.5): 12819.33
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3847.50
ACD/KOC (pH 7.4): 12819.30
Polar Surface Area: 106 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 339.7±3.0 cm3

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