ChemSpider 2D Image | Methyl (4-fluorophenyl)(oxo)acetate | C9H7FO3

Methyl (4-fluorophenyl)(oxo)acetate

  • Molecular FormulaC9H7FO3
  • Average mass182.148 Da
  • Monoisotopic mass182.037918 Da
  • ChemSpider ID9140355

More details:

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

(4-Fluorophényl)(oxo)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-fluoro-α-oxo-, methyl ester [ACD/Index Name]
Methyl (4-fluorophenyl)(oxo)acetate [ACD/IUPAC Name]
Methyl-(4-fluorphenyl)(oxo)acetat [German] [ACD/IUPAC Name]
156276-23-2 [RN]
4-fluoro-oxo-benzeneacetic acid methyl ester
atoms 13 bonds 13
Methyl 2-(4-fluorophenyl)-2-oxoacetate
Methyl 4-fluorobenzoylformate
MFCD11617610

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 256.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.4±3.0 kJ/mol
    Flash Point: 105.7±17.5 °C
    Index of Refraction: 1.500
    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: 1.49
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.47
    ACD/KOC (pH 5.5): 160.58
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.47
    ACD/KOC (pH 7.4): 160.58
    Polar Surface Area: 43 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 145.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0222  (Modified Grain method)
    Subcooled liquid VP: 0.0306 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):  1936
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3637.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.748E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0250
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5646
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  4.08 Pa (0.0306 mm Hg)
  Log Koa (Koawin est  ): 6.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-007 
       Octanol/air (Koa) model:  1.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-005 
       Mackay model           :  5.88E-005 
       Octanol/air (Koa) model:  0.000146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4441 E-12 cm3/molecule-sec
      Half-Life =     4.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.05
      Log Koc:  1.492 

 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 = 0.601 (BCF = 3.994)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4909  hours   (204.6 days)
    Half-Life from Model Lake : 5.367E+004  hours   (2236 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.11            105          1000       
   Water     32.3            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


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