ChemSpider 2D Image | Methyl 2-fluoroacrylate | C4H5FO2

Methyl 2-fluoroacrylate

  • Molecular FormulaC4H5FO2
  • Average mass104.080 Da
  • Monoisotopic mass104.027359 Da
  • ChemSpider ID2062679

More details:






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

1UYFVO1 [WLN]
2343-89-7 [RN]
2-Fluoroacrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-fluoro-, methyl ester [ACD/Index Name]
607-233-2 [EINECS]
Methyl 2-fluoro-2-propenoate
Methyl 2-fluoroacrylate [ACD/IUPAC Name]
Methyl 2-fluoroprop-2-enoate [ACD/IUPAC Name]
Methyl-2-fluoracrylat [German] [ACD/IUPAC Name]
More...
  • Miscellaneous
    • Safety:

      11-22-36/37/38 Alfa Aesar H61343
      23-26-36/37-60 Alfa Aesar H61343
      3 Alfa Aesar H61343
      Danger Alfa Aesar H61343
      H224-H302-H315-H319-H335 Alfa Aesar H61343
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H61343

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

Density: 1.1±0.1 g/cm3
Boiling Point: 75.9±15.0 °C at 760 mmHg
Vapour Pressure: 103.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 1.1±15.3 °C
Index of Refraction: 1.367
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 77.18
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 77.18
Polar Surface Area: 26 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 21.0±3.0 dyne/cm
Molar Volume: 98.4±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.441e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.901E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -2.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8722
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7764
   Biowin6 (MITI Non-Linear Model):   0.1252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7813
 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):  1.6E+004 Pa (120 mm Hg)
  Log Koa (Koawin est  ): 2.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-010 
       Octanol/air (Koa) model:  2.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-009 
       Mackay model           :  1.5E-008 
       Octanol/air (Koa) model:  1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9955 E-12 cm3/molecule-sec
      Half-Life =     2.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.09E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.14
      Log Koc:  1.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.416  hours
    Half-Life from Model Lake :      133.7  hours   (5.571 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                7.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.7            55.2         1000       
   Water     46.6            360          1000       
   Soil      40.6            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 217 hr




                    

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