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ChemSpider 2D Image | 2,4-Dichloro-N-[3-(diethylcarbamoyl)phenyl]benzamide | C18H18Cl2N2O2

2,4-Dichloro-N-[3-(diethylcarbamoyl)phenyl]benzamide

  • Molecular FormulaC18H18Cl2N2O2
  • Average mass365.254 Da
  • Monoisotopic mass364.074524 Da
  • ChemSpider ID20703533

More details:

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

2,4-Dichlor-N-[3-(diethylcarbamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[3-(diethylcarbamoyl)phenyl]benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-[3-(diéthylcarbamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[3-[(diethylamino)carbonyl]phenyl]- [ACD/Index Name]
(2,4-dichlorophenyl)-N-[3-(N,N-diethylcarbamoyl)phenyl]carboxamide
2,4-Dichloro-N-(3-diethylcarbamoyl-phenyl)-benzamide
2,4-dichloro-N-{3-[(diethylamino)carbonyl]phenyl}benzamide
940208-24-2 [RN]
AGN-PC-01CWUC
AKOS000502397
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 470.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.3±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 516.11
    ACD/KOC (pH 5.5): 3043.55
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 516.09
    ACD/KOC (pH 7.4): 3043.45
    Polar Surface Area: 49 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 280.5±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-011  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  3.421
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.706E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -9.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6291
   Biowin2 (Non-Linear Model)     :   0.3044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8704  (months      )
   Biowin4 (Primary Survey Model) :   3.4009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0483
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8794
 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):  6.47E-007 Pa (4.85E-009 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1065 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.410 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    :  1947
      Log Koc:  3.289 

 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 = 2.154 (BCF = 142.6)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.016E+008  hours   (1.257E+007 days)
    Half-Life from Model Lake :  3.29E+009  hours   (1.371E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00469         8.82         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.31            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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