ChemSpider 2D Image | Ethyl 2-fluoro-3-oxopropanoate | C5H7FO3

Ethyl 2-fluoro-3-oxopropanoate

  • Molecular FormulaC5H7FO3
  • Average mass134.106 Da
  • Monoisotopic mass134.037918 Da
  • ChemSpider ID14683511

More details:

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

2-Fluoro-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-fluoro-3-oxopropanoate [ACD/IUPAC Name]
Ethyl-2-fluor-3-oxopropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-fluoro-3-oxo-, ethyl ester [ACD/Index Name]
2253-33-0 [RN]
MFCD19300801

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

Density: 1.1±0.1 g/cm3
Boiling Point: 137.7±30.0 °C at 760 mmHg
Vapour Pressure: 7.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 36.9±19.4 °C
Index of Refraction: 1.381
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.64
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 43 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 117.7±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.497e+005
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2651e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.939E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -4.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1425
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0653  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0848
   Biowin6 (MITI Non-Linear Model):   0.5511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9111
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  512 Pa (3.84 mm Hg)
  Log Koa (Koawin est  ): 4.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-009 
       Octanol/air (Koa) model:  7.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-007 
       Mackay model           :  4.69E-007 
       Octanol/air (Koa) model:  6.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6881 E-12 cm3/molecule-sec
      Half-Life =     2.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.279
      Log Koc:  0.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.387E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.877  hours  
  Kb Half-Life at pH 7:       5.782  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1589  hours   (66.21 days)
    Half-Life from Model Lake : 1.743E+004  hours   (726.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.13            54.8         1000       
   Water     44.4            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 398 hr

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