ChemSpider 2D Image | N-(2-Carbamoylphenyl)-2-chloro-4,5-difluorobenzamide | C14H9ClF2N2O2

N-(2-Carbamoylphenyl)-2-chloro-4,5-difluorobenzamide

  • Molecular FormulaC14H9ClF2N2O2
  • Average mass310.683 Da
  • Monoisotopic mass310.032074 Da
  • ChemSpider ID10986133

More details:

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

Benzamide, N-[2-(aminocarbonyl)phenyl]-2-chloro-4,5-difluoro- [ACD/Index Name]
N-(2-Carbamoylphenyl)-2-chlor-4,5-difluorbenzamid [German] [ACD/IUPAC Name]
N-(2-Carbamoylphenyl)-2-chloro-4,5-difluorobenzamide [ACD/IUPAC Name]
N-(2-Carbamoylphényl)-2-chloro-4,5-difluorobenzamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 406.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.6±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.86
ACD/KOC (pH 5.5): 587.63
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.85
ACD/KOC (pH 7.4): 587.44
Polar Surface Area: 72 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 207.4±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  23.49
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.829E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -10.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7825
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1313
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2745
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 13.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  9.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8475 E-12 cm3/molecule-sec
      Half-Life =     0.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511.3
      Log Koc:  2.709 

 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 = 1.694 (BCF = 49.48)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+009  hours   (5.355E+007 days)
    Half-Life from Model Lake : 1.402E+010  hours   (5.842E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       9.04e-005       18.5         1000       
   Water     6.2             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.232           3.89e+004    0          
     Persistence Time: 6.8e+003 hr

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