ChemSpider 2D Image | 2-Fluoroethyl acetate | C4H7FO2

2-Fluoroethyl acetate

  • Molecular FormulaC4H7FO2
  • Average mass106.096 Da
  • Monoisotopic mass106.043007 Da
  • ChemSpider ID9622

More details:

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

2-Fluorethyl-acetat [German] [ACD/IUPAC Name]
2-Fluoroethyl acetate [ACD/IUPAC Name]
462-26-0 [RN]
Acétate de 2-fluoroéthyle [French] [ACD/IUPAC Name]
Ethanol, 2-fluoro-, 1-acetate
Ethanol, 2-fluoro-, acetate [ACD/Index Name]
2-Fluoroethanol acetate
4-02-00-00135 [Beilstein]
4949-99-9 [RN]
Acetic acid, 2-fluoroethyl ester
More...

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

BRN 1743105 [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: 78.8±15.0 °C at 760 mmHg
Vapour Pressure: 91.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.0±3.0 kJ/mol
Flash Point: 2.7±15.3 °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: 0.42
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.21
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.21
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):  86  (Mean VP of Antoine & Grain methods)

 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]:  5.218E-004 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):  1.11E+004 Pa (83.2 mm Hg)
  Log Koa (Koawin est  ): 2.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-010 
       Octanol/air (Koa) model:  8.18E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.77E-009 
       Mackay model           :  2.16E-008 
       Octanol/air (Koa) model:  6.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0617 E-12 cm3/molecule-sec
      Half-Life =    10.074 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    :  11.31
      Log Koc:  1.053 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.074E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.692  days   
  Kb Half-Life at pH 7:     196.917  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       29.7            242          1000       
   Water     44.3            360          1000       
   Soil      25.9            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 186 hr

Click to predict properties on the Chemicalize site


Advertisement