ChemSpider 2D Image | 4-Chloro-3,5-difluorobenzoyl chloride | C7H2Cl2F2O

4-Chloro-3,5-difluorobenzoyl chloride

  • Molecular FormulaC7H2Cl2F2O
  • Average mass210.993 Da
  • Monoisotopic mass209.945084 Da
  • ChemSpider ID13798121

More details:






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

1261799-38-5 [RN]
4-Chlor-3,5-difluorbenzoylchlorid [German] [ACD/IUPAC Name]
4-Chloro-3,5-difluorobenzoyl chloride [ACD/IUPAC Name]
Benzoyl chloride, 4-chloro-3,5-difluoro- [ACD/Index Name]
Chlorure de 4-chloro-3,5-difluorobenzoyle [French] [ACD/IUPAC Name]
GVR DG CF EF [WLN]
MFCD18415577 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 220.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 87.3±25.9 °C
Index of Refraction: 1.520
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.64
ACD/KOC (pH 5.5): 1957.79
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.64
ACD/KOC (pH 7.4): 1957.79
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 136.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0904  (Modified Grain method)
    Subcooled liquid VP: 0.109 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):  291.6
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1790.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.607E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -2.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1553
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7124  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 4.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  1.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3765 E-12 cm3/molecule-sec
      Half-Life =    28.408 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.3
      Log Koc:  2.358 

 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 = 1.211 (BCF = 16.25)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.877  hours
    Half-Life from Model Lake :      207.7  hours   (8.655 days)

 Removal In Wastewater Treatment:
    Total removal:               9.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                6.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.84            682          1000       
   Water     16.6            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 1.27e+003 hr




                    

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