ChemSpider 2D Image | 3-Chloro-2,4-difluorobenzamide | C7H4ClF2NO

3-Chloro-2,4-difluorobenzamide

  • Molecular FormulaC7H4ClF2NO
  • Average mass191.563 Da
  • Monoisotopic mass190.994949 Da
  • ChemSpider ID3092111

More details:

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

14616035 [Beilstein]
3-Chlor-2,4-difluorbenzamid [German] [ACD/IUPAC Name]
3-Chloro-2,4-difluorobenzamide [ACD/IUPAC Name]
3-Chloro-2,4-difluorobenzamide [French] [ACD/IUPAC Name]
886501-21-9 [RN]
Benzamide, 3-chloro-2,4-difluoro- [ACD/Index Name]
MFCD04116004 [MDL number]
ZVR CG BF DF [WLN]
JS-4339

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 203.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.9±3.0 kJ/mol
    Flash Point: 76.7±27.3 °C
    Index of Refraction: 1.536
    Molar Refractivity: 40.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.14
    ACD/KOC (pH 5.5): 169.57
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.14
    ACD/KOC (pH 7.4): 169.57
    Polar Surface Area: 43 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 128.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    Subcooled liquid VP: 0.00131 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):  6145
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4665.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.696E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -7.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9359
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7011  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3249
 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):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 8.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  3.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.00241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8143 E-12 cm3/molecule-sec
      Half-Life =     3.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233
      Log Koc:  2.367 

 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 = 0.107 (BCF = 1.28)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.634E+005  hours   (1.514E+004 days)
    Half-Life from Model Lake : 3.964E+006  hours   (1.652E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0177          91.2         1000       
   Water     46.5            4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.71e+003 hr

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