ChemSpider 2D Image | 4-(2,4-Dichlorophenoxy)-N-(1-phenylethyl)butanamide | C18H19Cl2NO2

4-(2,4-Dichlorophenoxy)-N-(1-phenylethyl)butanamide

  • Molecular FormulaC18H19Cl2NO2
  • Average mass352.255 Da
  • Monoisotopic mass351.079285 Da
  • ChemSpider ID2118635

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

4-(2,4-Dichlorophenoxy)-N-(1-phenylethyl)butanamide [ACD/IUPAC Name]
4-(2,4-Dichlorophénoxy)-N-(1-phényléthyl)butanamide [French] [ACD/IUPAC Name]
4-(2,4-Dichlorphenoxy)-N-(1-phenylethyl)butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-(2,4-dichlorophenoxy)-N-(1-phenylethyl)- [ACD/Index Name]
356103-38-3 [RN]
4-(2,4-Dichloro-phenoxy)-N-(1-phenyl-ethyl)-butyramide
4-(2,4-dichlorophenoxy)-N-(phenylethyl)butanamide
4-(2,4-Dichlorophenoxy)-N-[(1R)-1-phenylethyl]butanamide [ACD/IUPAC Name]
4-(2,4-Dichlorophenoxy)-N-[(1S)-1-phenylethyl]butanamide [ACD/IUPAC Name]
AC1MDRQP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40194602 [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: 541.1±50.0 °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: 281.1±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3099.48
    ACD/KOC (pH 5.5): 10981.44
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3099.48
    ACD/KOC (pH 7.4): 10981.46
    Polar Surface Area: 38 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 287.3±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  0.3615
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6852
   Biowin2 (Non-Linear Model)     :   0.6713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9172  (months      )
   Biowin4 (Primary Survey Model) :   3.2963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2030
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8721
 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):  1.24E-005 Pa (9.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  47.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6989 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.413E+004
      Log Koc:  4.925 

 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 = 3.105 (BCF = 1274)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.99E+007  hours   (4.162E+006 days)
    Half-Life from Model Lake :  1.09E+009  hours   (4.541E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000598        6.31         1000       
   Water     6.4             1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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