Found 70 results

Search term: MF = 'C_{6}H_{9}FO_{4}'
ChemSpider 2D Image | 2-Ethoxy-2-oxoethyl fluoroacetate | C6H9FO4

2-Ethoxy-2-oxoethyl fluoroacetate

  • Molecular FormulaC6H9FO4
  • Average mass164.132 Da
  • Monoisotopic mass164.048492 Da
  • ChemSpider ID4927149

More details:

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

2-Ethoxy-2-oxoethyl fluoroacetate [ACD/IUPAC Name]
2-Ethoxy-2-oxoethyl-fluoracetat [German] [ACD/IUPAC Name]
Acetic acid, 2-fluoro-, 2-ethoxy-2-oxoethyl ester [ACD/Index Name]
Fluoroacétate de 2-éthoxy-2-oxoéthyle [French] [ACD/IUPAC Name]
Fluoroacetic acid, ethoxycarbonylmethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 203.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 74.8±15.3 °C
Index of Refraction: 1.395
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 43.23
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.23
Polar Surface Area: 53 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 140.0±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.321e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.089E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -3.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0178
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1169  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0773
   Biowin6 (MITI Non-Linear Model):   0.4999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1782
 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):  580 Pa (4.35 mm Hg)
  Log Koa (Koawin est  ): 3.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-009 
       Octanol/air (Koa) model:  1.72E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-007 
       Mackay model           :  4.14E-007 
       Octanol/air (Koa) model:  1.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9784 E-12 cm3/molecule-sec
      Half-Life =     5.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.749E+003  L/mol-sec
  Kb Half-Life at pH 8:       4.202  minutes
  Kb Half-Life at pH 7:      42.021  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      97.35  hours   (4.056 days)
    Half-Life from Model Lake :       1169  hours   (48.73 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.76            130          1000       
   Water     44.9            360          1000       
   Soil      48.3            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 355 hr

Click to predict properties on the Chemicalize site


Advertisement