ChemSpider 2D Image | N-[2-(2-Chlorophenoxy)ethyl]-4-cyclohexylbenzamide | C21H24ClNO2

N-[2-(2-Chlorophenoxy)ethyl]-4-cyclohexylbenzamide

  • Molecular FormulaC21H24ClNO2
  • Average mass357.874 Da
  • Monoisotopic mass357.149567 Da
  • ChemSpider ID3441268

More details:

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

Benzamide, N-[2-(2-chlorophenoxy)ethyl]-4-cyclohexyl- [ACD/Index Name]
N-[2-(2-Chlorophenoxy)ethyl]-4-cyclohexylbenzamide [ACD/IUPAC Name]
N-[2-(2-Chlorophénoxy)éthyl]-4-cyclohexylbenzamide [French] [ACD/IUPAC Name]
N-[2-(2-Chlorphenoxy)ethyl]-4-cyclohexylbenzamid [German] [ACD/IUPAC Name]
MFCD00374425
N-[2-(2-chlorophenoxy)ethyl](4-cyclohexylphenyl)carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.2±27.3 °C
    Index of Refraction: 1.574
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6750.42
    ACD/KOC (pH 5.5): 19170.18
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6750.42
    ACD/KOC (pH 7.4): 19170.18
    Polar Surface Area: 38 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 307.8±3.0 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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.01908
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -8.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.8066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0145  (months      )
   Biowin4 (Primary Survey Model) :   3.3801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2289
   Biowin6 (MITI Non-Linear Model):   0.0723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3489
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 15.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4065 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.455E+005
      Log Koc:  5.163 

 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 = 4.226 (BCF = 1.684e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+007  hours   (1.112E+006 days)
    Half-Life from Model Lake : 2.912E+008  hours   (1.213E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.00605         5.53         1000       
   Water     1.74            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 5.54e+003 hr

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