ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-(3,4-difluorophenyl)acetamide | C14H10ClF2NO2

2-(4-Chlorophenoxy)-N-(3,4-difluorophenyl)acetamide

  • Molecular FormulaC14H10ClF2NO2
  • Average mass297.685 Da
  • Monoisotopic mass297.036804 Da
  • ChemSpider ID955292

More details:

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

2-(4-Chlorophenoxy)-N-(3,4-difluorophenyl)acetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-(3,4-difluorophényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-(3,4-difluorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-(3,4-difluorophenyl)- [ACD/Index Name]
2-(4-Chloro-phenoxy)-N-(3,4-difluoro-phenyl)-acetamide
431992-26-6 [RN]
MFCD03365833

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

ZINC00859750 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 462.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.5±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 322.35
    ACD/KOC (pH 5.5): 2173.03
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 322.32
    ACD/KOC (pH 7.4): 2172.81
    Polar Surface Area: 38 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 211.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-006 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):  6.228
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.044E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -8.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8545
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2962
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5981
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 11.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8014 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2922
      Log Koc:  3.466 

 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 = 2.283 (BCF = 191.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.289E+006  hours   (2.204E+005 days)
    Half-Life from Model Lake :  5.77E+007  hours   (2.404E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000421        16.2         1000       
   Water     4.2             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 7.98e+003 hr

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