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Search term: MF = 'C_{5}H_{9}FO_{2}'
ChemSpider 2D Image | Methyl 2-fluoroisobutyrate | C5H9FO2

Methyl 2-fluoroisobutyrate

  • Molecular FormulaC5H9FO2
  • Average mass120.122 Da
  • Monoisotopic mass120.058655 Da
  • ChemSpider ID7969511

More details:

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

2-Fluoro-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
338-76-1 [RN]
Methyl 2-fluoro-2-methylpropanoate [ACD/IUPAC Name]
Methyl 2-fluoroisobutyrate
Methyl-2-fluor-2-methylpropanoat [German] [ACD/IUPAC Name]
Methyl-2-fluoro-isobutyrate
Propanoic acid, 2-fluoro-2-methyl-, methyl ester [ACD/Index Name]
[338-76-1] [RN]
2-fluoro-2-methylpropanoic acid methyl ester
52057-98-4 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 112.3±8.0 °C at 760 mmHg
Vapour Pressure: 21.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 22.2±13.3 °C
Index of Refraction: 1.369
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.99
ACD/KOC (pH 5.5): 125.27
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.99
ACD/KOC (pH 7.4): 125.27
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 120.0±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  85.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9755
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -1.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6806
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8618  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7847
   Biowin6 (MITI Non-Linear Model):   0.1164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4350
 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):  1.11E+004 Pa (83.1 mm Hg)
  Log Koa (Koawin est  ): 2.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-010 
       Octanol/air (Koa) model:  1.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.78E-009 
       Mackay model           :  2.17E-008 
       Octanol/air (Koa) model:  1.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4080 E-12 cm3/molecule-sec
      Half-Life =    26.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.65
      Log Koc:  1.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.212 (BCF = 1.631)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000615 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.162  hours
    Half-Life from Model Lake :      115.5  hours   (4.812 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               21.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.3            629          1000       
   Water     41              360          1000       
   Soil      24.6            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 191 hr

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