ChemSpider 2D Image | 3-Fluoro-2-oxopropyl acetate | C5H7FO3

3-Fluoro-2-oxopropyl acetate

  • Molecular FormulaC5H7FO3
  • Average mass134.106 Da
  • Monoisotopic mass134.037918 Da
  • ChemSpider ID40125

More details:

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

2-Propanone, 1-(acetyloxy)-3-fluoro- [ACD/Index Name]
3-Fluor-2-oxopropyl-acetat [German] [ACD/IUPAC Name]
3-Fluoro-2-oxopropyl acetate [ACD/IUPAC Name]
Acétate de 3-fluoro-2-oxopropyle [French] [ACD/IUPAC Name]
(3-fluoro-2-oxopropyl) acetate
(3-Fluoro-2-oxopropyl)acetate
1-Acetoxy-3-fluoropropan-2-one
1-Acetoxy-3-fluorpropen-2-on
62522-71-8 [RN]
ACETIC ACID 3-FLUORO-2-OXOPROPYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2239796 [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: 174.2±20.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 58.0±16.7 °C
Index of Refraction: 1.381
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.69
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.69
Polar Surface Area: 43 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 117.1±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.458e+005
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8561e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.962E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -4.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8647
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8913
   Biowin6 (MITI Non-Linear Model):   0.2358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5885
 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):  500 Pa (3.75 mm Hg)
  Log Koa (Koawin est  ): 3.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-009 
       Octanol/air (Koa) model:  2.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-007 
       Mackay model           :  4.8E-007 
       Octanol/air (Koa) model:  1.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2288 E-12 cm3/molecule-sec
      Half-Life =     8.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.91
      Log Koc:  0.281 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      409.6  hours   (17.07 days)
    Half-Life from Model Lake :       4566  hours   (190.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.26            209          1000       
   Water     44.6            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 383 hr

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