ChemSpider 2D Image | N-(3-chlorophenyl)-3-(2-methylbenzamido)benzamide | C21H17ClN2O2

N-(3-chlorophenyl)-3-(2-methylbenzamido)benzamide

  • Molecular FormulaC21H17ClN2O2
  • Average mass364.825 Da
  • Monoisotopic mass364.097870 Da
  • ChemSpider ID900808

More details:

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

Benzamide, N-[3-[[(3-chlorophenyl)amino]carbonyl]phenyl]-2-methyl- [ACD/Index Name]
N-(3-chlorophenyl)-3-(2-methylbenzamido)benzamide
N-{3-[(3-Chlorophenyl)carbamoyl]phenyl}-2-methylbenzamide [ACD/IUPAC Name]
N-{3-[(3-Chlorophényl)carbamoyl]phényl}-2-méthylbenzamide [French] [ACD/IUPAC Name]
N-{3-[(3-Chlorphenyl)carbamoyl]phenyl}-2-methylbenzamid [German] [ACD/IUPAC Name]
307339-67-9 [RN]
AC1LKVI1
AGN-PC-0JZUH6
ARONIS018382
KLFCJJLWYHSHGU-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11627259 [DBID]
BAS 00606572 [DBID]
ZINC00728250 [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: 417.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.3±27.3 °C
    Index of Refraction: 1.689
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1598.54
    ACD/KOC (pH 5.5): 6836.35
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1598.53
    ACD/KOC (pH 7.4): 6836.29
    Polar Surface Area: 58 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 275.4±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7.04E-011 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):  0.5955
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.8547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0031  (months      )
   Biowin4 (Primary Survey Model) :   3.4984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0263
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2189
 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):  9.39E-009 Pa (7.04E-011 mm Hg)
  Log Koa (Koawin est  ): 15.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  320 
       Octanol/air (Koa) model:  665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7444 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.277E+004
      Log Koc:  4.106 

 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 = 2.841 (BCF = 693.3)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.115E+009  hours   (1.298E+008 days)
    Half-Life from Model Lake : 3.398E+010  hours   (1.416E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0286          13.7         1000       
   Water     7.83            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  9.73            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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