ChemSpider 2D Image | N-(2-Benzoyl-4-chlorophenyl)-2-phenoxyacetamide | C21H16ClNO3

N-(2-Benzoyl-4-chlorophenyl)-2-phenoxyacetamide

  • Molecular FormulaC21H16ClNO3
  • Average mass365.810 Da
  • Monoisotopic mass365.081879 Da
  • ChemSpider ID879469

More details:

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

Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-phenoxy- [ACD/Index Name]
N-(2-Benzoyl-4-chlorophenyl)-2-phenoxyacetamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophényl)-2-phénoxyacétamide [French] [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorphenyl)-2-phenoxyacetamid [German] [ACD/IUPAC Name]
289059-88-7 [RN]
N-(2-Benzoyl-4-chloro-phenyl)-2-phenoxy-acetamide
N-[4-chloro-2-(phenylcarbonyl)phenyl]-2-phenoxyacetamide

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

AN-652/11380203 [DBID]
BAS 00579383 [DBID]
BIM-0032626.P001 [DBID]
CBMicro_032440 [DBID]
MLS000567598 [DBID]
SMR000175501 [DBID]
ZINC00682199 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 614.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.3±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6777.10
    ACD/KOC (pH 5.5): 19224.41
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6776.96
    ACD/KOC (pH 7.4): 19223.99
    Polar Surface Area: 55 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 281.0±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 2.75E-009 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):  0.1248
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.480E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -11.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9960
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0934  (months      )
   Biowin4 (Primary Survey Model) :   3.4247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2258
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1262
 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):  3.67E-007 Pa (2.75E-009 mm Hg)
  Log Koa (Koawin est  ): 17.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18 
       Octanol/air (Koa) model:  2.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8593 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7253
      Log Koc:  3.861 

 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 = 2.607 (BCF = 405)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.217E+010  hours   (9.239E+008 days)
    Half-Life from Model Lake : 2.419E+011  hours   (1.008E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       8.3e-005        8.32         1000       
   Water     4.51            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

    Click to predict properties on the Chemicalize site


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