ChemSpider 2D Image | N-(2-Carbamoylphenyl)-3,4-dichlorobenzamide | C14H10Cl2N2O2

N-(2-Carbamoylphenyl)-3,4-dichlorobenzamide

  • Molecular FormulaC14H10Cl2N2O2
  • Average mass309.147 Da
  • Monoisotopic mass308.011932 Da
  • ChemSpider ID761540

More details:

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

Benzamide, N-[2-(aminocarbonyl)phenyl]-3,4-dichloro- [ACD/Index Name]
N-(2-Carbamoylphenyl)-3,4-dichlorbenzamid [German] [ACD/IUPAC Name]
N-(2-Carbamoylphenyl)-3,4-dichlorobenzamide [ACD/IUPAC Name]
N-(2-Carbamoylphényl)-3,4-dichlorobenzamide [French] [ACD/IUPAC Name]
2-[(3,4-dichlorophenyl)carbonylamino]benzamide
346719-80-0 [RN]
MFCD01309862
N-(2-Carbamoyl-phenyl)-3,4-dichloro-benzamide
N-[2-(aminocarbonyl)phenyl]-3,4-dichlorobenzamide

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

ZINC00439101 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 430.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.3±28.7 °C
    Index of Refraction: 1.678
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 184.21
    ACD/KOC (pH 5.5): 1455.85
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 184.20
    ACD/KOC (pH 7.4): 1455.79
    Polar Surface Area: 72 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 210.9±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-011  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  14.85
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6558
   Biowin2 (Non-Linear Model)     :   0.4926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9944  (months      )
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7722
 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):  7.4E-007 Pa (5.55E-009 mm Hg)
  Log Koa (Koawin est  ): 14.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  30.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6839 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.3
      Log Koc:  2.490 

 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 = 1.882 (BCF = 76.23)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.356E+009  hours   (9.815E+007 days)
    Half-Life from Model Lake :  2.57E+010  hours   (1.071E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000508        18.8         1000       
   Water     9.52            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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