ChemSpider 2D Image | Ethyl fluoroacetate | C4H7FO2

Ethyl fluoroacetate

  • Molecular FormulaC4H7FO2
  • Average mass106.096 Da
  • Monoisotopic mass106.043007 Da
  • ChemSpider ID9594

More details:






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

207-297-8 [EINECS]
459-72-3 [RN]
Acetic acid, 2-fluoro-, ethyl ester [ACD/Index Name]
Ethyl fluoroacetate [ACD/IUPAC Name]
Ethyl-fluoracetat [German] [ACD/IUPAC Name]
Fluoroacétate d'éthyle [French] [ACD/IUPAC Name]
2-fluoroacetic acid ethyl ester
452-72-3 [RN]
4-Fluoroanisole
51791-12-9 [RN]
More...

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

AUS1L6UM7B [DBID]
163813_ALDRICH [DBID]
46990_FLUKA [DBID]
BRN 1743761 [DBID]
HSDB 2846 [DBID]
NSC 133459 [DBID]
NSC133459 [DBID]
UNII:AUS1L6UM7B [DBID]
UNII-AUS1L6UM7B [DBID]
ZINC01720173 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 118.0±8.0 °C at 760 mmHg
Vapour Pressure: 17.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 30.0±0.0 °C
Index of Refraction: 1.354
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.40
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.40
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 103.5±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  120 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.301e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.465E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -1.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8569
   Biowin6 (MITI Non-Linear Model):   0.2314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  1.95E+003 Pa (14.6 mm Hg)
  Log Koa (Koawin est  ): 2.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  8.18E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-008 
       Mackay model           :  1.23E-007 
       Octanol/air (Koa) model:  6.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1285 E-12 cm3/molecule-sec
      Half-Life =     9.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   113.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.880E+001  L/mol-sec
  Kb Half-Life at pH 8:      10.240  hours  
  Kb Half-Life at pH 7:       4.267  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.000463 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.354  hours
    Half-Life from Model Lake :        112  hours   (4.669 days)

 Removal In Wastewater Treatment:
    Total removal:              18.66  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.52  percent
    Total to Air:               17.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.5            227          1000       
   Water     44.4            360          1000       
   Soil      26              720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 185 hr




                    

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