ChemSpider 2D Image | (2E)-3-(2-Chlorophenyl)-N-cyclopentyl-2-phenylacrylamide | C20H20ClNO

(2E)-3-(2-Chlorophenyl)-N-cyclopentyl-2-phenylacrylamide

  • Molecular FormulaC20H20ClNO
  • Average mass325.832 Da
  • Monoisotopic mass325.123352 Da
  • ChemSpider ID5608292

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Chlorophenyl)-N-cyclopentyl-2-phenylacrylamide [ACD/IUPAC Name]
(2E)-3-(2-Chlorophényl)-N-cyclopentyl-2-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-3-(2-Chlorphenyl)-N-cyclopentyl-2-phenylacrylamid [German] [ACD/IUPAC Name]
Benzeneacetamide, α-[(2-chlorophenyl)methylene]-N-cyclopentyl-, (αE)- [ACD/Index Name]
(2E)-3-(2-chlorophenyl)-N-cyclopentyl-2-phenylprop-2-enamide
(E)-3-(2-chlorophenyl)-N-cyclopentyl-2-phenylprop-2-enamide
3-(2-Chloro-phenyl)-N-cyclopentyl-2-phenyl-acrylamide
527692-01-9 [RN]

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

ZINC04543725 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.6±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 94.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2165.76
    ACD/KOC (pH 5.5): 8496.22
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2165.76
    ACD/KOC (pH 7.4): 8496.22
    Polar Surface Area: 29 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 49.6±5.0 dyne/cm
    Molar Volume: 271.7±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-010  (Modified Grain method)
    Subcooled liquid VP: 7.4E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1826
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87862 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -8.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7482
   Biowin2 (Non-Linear Model)     :   0.7020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2403  (months      )
   Biowin4 (Primary Survey Model) :   3.4226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2889
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.87E-006 Pa (7.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  67.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3566 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.23E+004
      Log Koc:  4.965 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.516 (BCF = 3277)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.018E+007  hours   (1.674E+006 days)
    Half-Life from Model Lake : 4.384E+008  hours   (1.827E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00131         0.899        1000       
   Water     4.3             1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 4.06e+003 hr

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