ChemSpider 2D Image | 3-{[3-(2-Chlorophenyl)propanoyl]amino}benzamide | C16H15ClN2O2

3-{[3-(2-Chlorophenyl)propanoyl]amino}benzamide

  • Molecular FormulaC16H15ClN2O2
  • Average mass302.755 Da
  • Monoisotopic mass302.082214 Da
  • ChemSpider ID20733669

More details:

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

3-{[3-(2-Chlorophenyl)propanoyl]amino}benzamide [ACD/IUPAC Name]
3-{[3-(2-Chlorophényl)propanoyl]amino}benzamide [French] [ACD/IUPAC Name]
3-{[3-(2-Chlorphenyl)propanoyl]amino}benzamid [German] [ACD/IUPAC Name]
Benzenepropanamide, N-[3-(aminocarbonyl)phenyl]-2-chloro- [ACD/Index Name]
1003420-14-1 [RN]
3-[3-(2-CHLOROPHENYL)PROPANAMIDO]BENZAMIDE
3-[3-(2-chlorophenyl)propanoylamino]benzamide
3-[3-(2-Chloro-phenyl)-propionylamino]-benzamide
AKOS003560340
Ambcb9189959
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.5±27.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.55
    ACD/KOC (pH 5.5): 754.61
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.55
    ACD/KOC (pH 7.4): 754.61
    Polar Surface Area: 72 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 230.4±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  59.88
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.903E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -10.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8960
   Biowin2 (Non-Linear Model)     :   0.9342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1402  (months      )
   Biowin4 (Primary Survey Model) :   3.5879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1303
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5612
 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):  5.68E-007 Pa (4.26E-009 mm Hg)
  Log Koa (Koawin est  ): 13.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28 
       Octanol/air (Koa) model:  9.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4089 E-12 cm3/molecule-sec
      Half-Life =     0.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1526
      Log Koc:  3.184 

 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 = 1.370 (BCF = 23.44)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.194E+009  hours   (1.331E+008 days)
    Half-Life from Model Lake : 3.484E+010  hours   (1.452E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.000543        19.1         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


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