ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-(2-cyclohexyl-2-phenylethyl)acetamide | C22H26ClNO2

2-(4-Chlorophenoxy)-N-(2-cyclohexyl-2-phenylethyl)acetamide

  • Molecular FormulaC22H26ClNO2
  • Average mass371.900 Da
  • Monoisotopic mass371.165222 Da
  • ChemSpider ID4463177

More details:

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

2-(4-Chlorophenoxy)-N-(2-cyclohexyl-2-phenylethyl)acetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-(2-cyclohexyl-2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-(2-cyclohexyl-2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-(2-cyclohexyl-2-phenylethyl)- [ACD/Index Name]
MFCD07021995

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

A3995/0170269 [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: 565.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 295.9±27.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 105.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 5.84
    ACD/BCF (pH 5.5): 16289.27
    ACD/KOC (pH 5.5): 36013.61
    ACD/LogD (pH 7.4): 5.84
    ACD/BCF (pH 7.4): 16289.27
    ACD/KOC (pH 7.4): 36013.61
    Polar Surface Area: 38 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 321.3±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.01132
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.188E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9129
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0055  (months      )
   Biowin4 (Primary Survey Model) :   3.3647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2079
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1867
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9981 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.434E+005
      Log Koc:  5.809 

 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 = 4.354 (BCF = 2.258e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.841E+006  hours   (3.267E+005 days)
    Half-Life from Model Lake : 8.554E+007  hours   (3.564E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0191          6.58         1000       
   Water     1.64            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 5.35e+003 hr

    Click to predict properties on the Chemicalize site


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