ChemSpider 2D Image | Allyl fluoroacetate | C5H7FO2

Allyl fluoroacetate

  • Molecular FormulaC5H7FO2
  • Average mass118.106 Da
  • Monoisotopic mass118.043007 Da
  • ChemSpider ID9459

More details:

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

Acetic acid, 2-fluoro-, 2-propen-1-yl ester [ACD/Index Name]
Allyl fluoroacetate [ACD/IUPAC Name]
Allyl-fluoracetat [German] [ACD/IUPAC Name]
Fluoroacétate d'allyle [French] [ACD/IUPAC Name]
4-02-00-00452 [Beilstein]
406-23-5 [RN]
Acetic acid, fluoro-, allyl ester
Allylester kyseliny fluoroctove [Czech]
Fluoroacetic acid allyl ester

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

BRN 1746996 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 120.9±15.0 °C at 760 mmHg
Vapour Pressure: 14.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 27.1±15.3 °C
Index of Refraction: 1.383
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 61.24
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 61.24
Polar Surface Area: 26 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 23.8±3.0 dyne/cm
Molar Volume: 115.1±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.043e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6633.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.932E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -1.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8655
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9063  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8393
   Biowin6 (MITI Non-Linear Model):   0.1853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8393
 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):  4.19E+003 Pa (31.4 mm Hg)
  Log Koa (Koawin est  ): 2.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-010 
       Octanol/air (Koa) model:  1.9E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.59E-008 
       Mackay model           :  5.73E-008 
       Octanol/air (Koa) model:  1.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2612 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.394E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.569  hours  
  Kb Half-Life at pH 7:       1.487  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.193 (BCF = 1.559)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000458 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.498  hours
    Half-Life from Model Lake :      118.4  hours   (4.933 days)

 Removal In Wastewater Treatment:
    Total removal:              18.55  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               16.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.32            6.67         1000       
   Water     55.8            360          1000       
   Soil      39.7            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 144 hr

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