ChemSpider 2D Image | Methyl (3,4-difluorophenyl)(oxo)acetate | C9H6F2O3

Methyl (3,4-difluorophenyl)(oxo)acetate

  • Molecular FormulaC9H6F2O3
  • Average mass200.139 Da
  • Monoisotopic mass200.028503 Da
  • ChemSpider ID2055726

More details:

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

(3,4-Difluorophényl)(oxo)acétate de méthyle [French] [ACD/IUPAC Name]
220239-71-4 [RN]
Benzeneacetic acid, 3,4-difluoro-α-oxo-, methyl ester [ACD/Index Name]
Methyl (3,4-difluorophenyl)(oxo)acetate [ACD/IUPAC Name]
Methyl-(3,4-difluorphenyl)(oxo)acetat [German] [ACD/IUPAC Name]
methyl 2-(3,4-difluorophenyl)-2-oxoacetate
Methyl 3,4-difluorobenzoylformate
Methyl 3,4-difluorophenylglyoxalate
MFCD01631252 [MDL number]
PS-6643

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 270.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 113.5±19.4 °C
    Index of Refraction: 1.483
    Molar Refractivity: 42.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.83
    ACD/KOC (pH 5.5): 178.68
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.83
    ACD/KOC (pH 7.4): 178.68
    Polar Surface Area: 43 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 149.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0244  (Modified Grain method)
    Subcooled liquid VP: 0.0377 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):  1061
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3471.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.056E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -5.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7935
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0832  (months      )
   Biowin4 (Primary Survey Model) :   3.8149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5203
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  5.03 Pa (0.0377 mm Hg)
  Log Koa (Koawin est  ): 7.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-007 
       Octanol/air (Koa) model:  2.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-005 
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.000198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9691 E-12 cm3/molecule-sec
      Half-Life =    11.037 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.33
      Log Koc:  1.710 

 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 = 0.756 (BCF = 5.699)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4407  hours   (183.6 days)
    Half-Life from Model Lake :  4.82E+004  hours   (2008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.981           265          1000       
   Water     28.4            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  0.0993          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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