ChemSpider 2D Image | 4-{[(4-Chlorophenyl)carbamoyl]amino}-N,N-diethylbenzamide | C18H20ClN3O2

4-{[(4-Chlorophenyl)carbamoyl]amino}-N,N-diethylbenzamide

  • Molecular FormulaC18H20ClN3O2
  • Average mass345.823 Da
  • Monoisotopic mass345.124420 Da
  • ChemSpider ID20705890

More details:

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

4-{[(4-Chlorophenyl)carbamoyl]amino}-N,N-diethylbenzamide [ACD/IUPAC Name]
4-{[(4-Chlorophényl)carbamoyl]amino}-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
4-{[(4-Chlorphenyl)carbamoyl]amino}-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
Benzamide, 4-[[[(4-chlorophenyl)amino]carbonyl]amino]-N,N-diethyl- [ACD/Index Name]
{[4-(N,N-diethylcarbamoyl)phenyl]amino}-N-(4-chlorophenyl)carboxamide
4-({[(4-chlorophenyl)amino]carbonyl}amino)-N,N-diethylbenzamide
4-[(4-chlorophenyl)carbamoylamino]-N,N-diethylbenzamide
4-[3-(4-Chloro-phenyl)-ureido]-N,N-diethyl-benzamide
4-{[(4-chloroanilino)carbonyl]amino}-N,N-diethylbenzamide
940466-62-6 [RN]
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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: 439.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.7±24.6 °C
    Index of Refraction: 1.642
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.64
    ACD/KOC (pH 5.5): 2251.07
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 338.62
    ACD/KOC (pH 7.4): 2250.98
    Polar Surface Area: 61 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 270.1±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  9.398
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.198E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -13.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6106
   Biowin2 (Non-Linear Model)     :   0.2268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1741  (months      )
   Biowin4 (Primary Survey Model) :   3.3889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0185
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0047
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 17.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  4.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3349 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4033
      Log Koc:  3.606 

 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 = 1.864 (BCF = 73.18)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.794E+012  hours   (1.581E+011 days)
    Half-Life from Model Lake : 4.139E+013  hours   (1.724E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.24e-007       3.45         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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