ChemSpider 2D Image | N-Allyl-2-{[(4-chlorophenyl)acetyl]amino}benzamide | C18H17ClN2O2

N-Allyl-2-{[(4-chlorophenyl)acetyl]amino}benzamide

  • Molecular FormulaC18H17ClN2O2
  • Average mass328.793 Da
  • Monoisotopic mass328.097870 Da
  • ChemSpider ID4118139

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

Benzeneacetamide, 4-chloro-N-[2-[(2-propen-1-ylamino)carbonyl]phenyl]- [ACD/Index Name]
N-Allyl-2-{[(4-chlorophenyl)acetyl]amino}benzamide [ACD/IUPAC Name]
N-Allyl-2-{[(4-chlorphenyl)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Allyl-2-{[2-(4-chlorophényl)acétyl]amino}benzamide [French] [ACD/IUPAC Name]
2-(4-chlorophenyl)-N-[2-(N-prop-2-enylcarbamoyl)phenyl]acetamide
2-[[2-(4-chlorophenyl)acetyl]amino]-N-prop-2-enylbenzamide
2-[2-(4-CHLOROPHENYL)ACETAMIDO]-N-(PROP-2-EN-1-YL)BENZAMIDE
2-{[(4-chlorophenyl)acetyl]amino}-N-(prop-2-en-1-yl)benzamide
875133-97-4 [RN]
AC1NKEH2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43201692 [DBID]
ZINC06727241 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 579.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.2±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 336.72
    ACD/KOC (pH 5.5): 2241.93
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 336.72
    ACD/KOC (pH 7.4): 2241.93
    Polar Surface Area: 58 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 263.6±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  2.476
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.9075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0827  (months      )
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0714
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7817
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 14.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  117 
   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 =  49.3198 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  4085
      Log Koc:  3.611 

 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 = 2.479 (BCF = 301.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+009  hours   (6.383E+007 days)
    Half-Life from Model Lake : 1.671E+010  hours   (6.963E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00306         4.24         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.47            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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