ChemSpider 2D Image | N-(2-Benzoyl-4-chlorophenyl)-4-ethoxybenzamide | C22H18ClNO3

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

  • Molecular FormulaC22H18ClNO3
  • Average mass379.836 Da
  • Monoisotopic mass379.097534 Da
  • ChemSpider ID879466

More details:

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

Benzamide, N-(2-benzoyl-4-chlorophenyl)-4-ethoxy- [ACD/Index Name]
N-(2-Benzoyl-4-chlorophenyl)-4-ethoxybenzamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophényl)-4-éthoxybenzamide [French] [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorphenyl)-4-ethoxybenzamid [German] [ACD/IUPAC Name]
313531-56-5 [RN]
AC1LKIYS
AGN-PC-0JZGJC
AKOS024573934
MCULE-4721053043
MolPort-002-825-934
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/11107770 [DBID]
EU-0000901 [DBID]
ZINC00682196 [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: 494.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.8±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7634.42
    ACD/KOC (pH 5.5): 20935.43
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7634.34
    ACD/KOC (pH 7.4): 20935.22
    Polar Surface Area: 55 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 298.9±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.04283
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.472E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8613
   Biowin2 (Non-Linear Model)     :   0.8682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0404  (months      )
   Biowin4 (Primary Survey Model) :   3.3996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1763
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3285
 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-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8585 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5132
      Log Koc:  3.710 

 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 = 2.949 (BCF = 888.9)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.457E+010  hours   (1.857E+009 days)
    Half-Life from Model Lake : 4.863E+011  hours   (2.026E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       7.14e-005       8.32         1000       
   Water     2.86            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

    Click to predict properties on the Chemicalize site


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