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ChemSpider 2D Image | 3-(Fluorooxy)-3-oxo-1-propene | C3H3FO2

3-(Fluorooxy)-3-oxo-1-propene

  • Molecular FormulaC3H3FO2
  • Average mass90.053 Da
  • Monoisotopic mass90.011711 Da
  • ChemSpider ID10661338

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Propene, 3-(fluorooxy)-3-oxo- [ACD/Index Name]
3-(Fluorooxy)-3-oxo-1-propene [ACD/IUPAC Name]
3-(Fluorooxy)-3-oxo-1-propène [French] [ACD/IUPAC Name]
3-(Fluoroxy)-3-oxo-1-propen [German] [ACD/IUPAC Name]
fluoroacrylate
perfluoroacrylate

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

Density: 1.1±0.0 g/cm3
Boiling Point: 47.2±0.0 °C at 760 mmHg
Vapour Pressure: 325.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 29.1±0.0 kJ/mol
Flash Point: -15.6±0.0 °C
Index of Refraction: 1.348
Molar Refractivity: 17.6±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 47.53
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 47.53
Polar Surface Area: 26 Å2
Polarizability: 7.0±0.0 10-24cm3
Surface Tension: 20.5±0.0 dyne/cm
Molar Volume: 82.1±0.0 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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  53.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  258  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.778e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.483E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.8494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0002  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4802
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.4E+004 Pa (255 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-009 
       Mackay model           :  7.06E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2050 E-12 cm3/molecule-sec
      Half-Life =     1.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.373E+005  L/mol-sec
  Kb Half-Life at pH 8:       0.739  seconds
  Kb Half-Life at pH 7:       7.394  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000348 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      2.564  hours
    Half-Life from Model Lake :      107.5  hours   (4.481 days)

 Removal In Wastewater Treatment:
    Total removal:              15.37  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               13.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.4            23.7         1000       
   Water     55              360          1000       
   Soil      33.5            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 156 hr

Click to predict properties on the Chemicalize site


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