ChemSpider 2D Image | 3,4-Difluorophenyl 4-[(difluoromethyl)sulfonyl]benzoate | C14H8F4O4S

3,4-Difluorophenyl 4-[(difluoromethyl)sulfonyl]benzoate

  • Molecular FormulaC14H8F4O4S
  • Average mass348.270 Da
  • Monoisotopic mass348.007935 Da
  • ChemSpider ID7045322

More details:

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

3,4-Difluorophenyl 4-[(difluoromethyl)sulfonyl]benzoate [ACD/IUPAC Name]
3,4-Difluorphenyl-4-[(difluormethyl)sulfonyl]benzoat [German] [ACD/IUPAC Name]
4-[(Difluorométhyl)sulfonyl]benzoate de 3,4-difluorophényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(difluoromethyl)sulfonyl]-, 3,4-difluorophenyl ester [ACD/Index Name]

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

ZINC07644886 [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: 464.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.6±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.52
ACD/KOC (pH 5.5): 1682.76
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.52
ACD/KOC (pH 7.4): 1682.76
Polar Surface Area: 69 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 234.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-005 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):  9.6
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8641
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7559  (months      )
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0961
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1741
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.000748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3640 E-12 cm3/molecule-sec
      Half-Life =     7.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+004
      Log Koc:  4.016 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.255E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.332  hours  
  Kb Half-Life at pH 7:      23.323  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.843 (BCF = 69.64)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.829E+004  hours   (2845 days)
    Half-Life from Model Lake : 7.452E+005  hours   (3.105E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0774          188          1000       
   Water     9.91            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.516           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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