ChemSpider 2D Image | Methyl fluoroacetate | C3H5FO2

Methyl fluoroacetate

  • Molecular FormulaC3H5FO2
  • Average mass92.069 Da
  • Monoisotopic mass92.027359 Da
  • ChemSpider ID9565

More details:

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

207-218-7 [EINECS]
453-18-9 [RN]
Acetic acid, 2-fluoro-, methyl ester [ACD/Index Name]
Fluoracetic acid methyl ester
Fluoroacétate de méthyle [French] [ACD/IUPAC Name]
Methyl fluoroacetate [ACD/IUPAC Name]
Methyl-fluoracetat [German] [ACD/IUPAC Name]
18282-51-4 [RN]
2-fluoroacetic acid methyl ester
4-02-00-00447 [Beilstein]
More...

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

MO8U9H1FAS [DBID]
BRN 1740631 [DBID]
MFCD00040096 [DBID]
TL 551 [DBID]
UNII:MO8U9H1FAS [DBID]
UNII-MO8U9H1FAS [DBID]
ZINC02040592 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 104.5±8.0 °C at 760 mmHg
Vapour Pressure: 30.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 17.6±13.3 °C
Index of Refraction: 1.333
Molar Refractivity: 17.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.14
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.14
Polar Surface Area: 26 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 87.0±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  55.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35 deg C
    BP  (exp database):  104.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.635e+004
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.642E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -1.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8779
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9439  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8492
   Biowin6 (MITI Non-Linear Model):   0.2270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9544
 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):  3.89E+003 Pa (29.2 mm Hg)
  Log Koa (Koawin est  ): 2.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-010 
       Octanol/air (Koa) model:  3.52E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-008 
       Mackay model           :  6.16E-008 
       Octanol/air (Koa) model:  2.81E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1632 E-12 cm3/molecule-sec
      Half-Life =    65.532 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.423
      Log Koc:  0.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.991E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.671  hours  
  Kb Half-Life at pH 7:       4.030  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000349 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.589  hours
    Half-Life from Model Lake :      108.7  hours   (4.529 days)

 Removal In Wastewater Treatment:
    Total removal:              15.40  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               13.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.8            1.57e+003    1000       
   Water     42.5            360          1000       
   Soil      25.6            720          1000       
   Sediment  0.0792          3.24e+003    0          
     Persistence Time: 208 hr

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