Acetyl fluoride C2H3FO structure

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C2H3FO structure
Molecular Formula C2H3FO
Average mass 62.043 Da
Density 1.0±0.1 g/cm3
Boiling Point 20.8±0.0 °C at 760 mmHg
Flash Point -14.5±12.9 °C
Molar Refractivity 11.5±0.3 cm3
Polarizability 4.6±0.5 10-24cm3
Surface Tension 15.1±3.0 dyne/cm
Molar Volume 64.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -84 °C SynQuest
      -84 °C Jean-Claude Bradley Open Melting Point Dataset 19540
      -84 °C SynQuest 52219, 2116-3-01
    • Experimental Boiling Point:

      20-21 °C SynQuest 52219, 2116-3-01
    • Experimental Vapor Pressure:

      760 mmHg SynQuest
      760 °C SynQuest 52219
      760 mmHg SynQuest 52219, 2116-3-01
    • Experimental Gravity:

      20 g/mL SynQuest 2116-3-01
      1.032 g/mL SynQuest 2116-3-01
  • Miscellaneous
    • Safety:

      Flammable/Harmful/Corrosive SynQuest 2116-3-01, 52219
      R10,R22,R34,R41 SynQuest 2116-3-01
      S6,S13,S16,S23,S25/25,S26,S27,S33,S36/37/39,S45 SynQuest 2116-3-01

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 20.8±0.0 °C at 760 mmHg
Vapour Pressure: 888.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.8±3.0 kJ/mol
Flash Point: -14.5±12.9 °C
Index of Refraction: 1.287
Molar Refractivity: 11.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.32
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.32
Polar Surface Area: 17 Å2
Polarizability: 4.6±0.5 10-24cm3
Surface Tension: 15.1±3.0 dyne/cm
Molar Volume: 64.1±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) = -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 20.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -105.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 881 (Mean VP of Antoine & Grain methods)
 MP (exp database): -84 deg C
 BP (exp database): 20.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.423e+005
 log Kow used: -0.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.1621e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.659E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.79 (KowWin est)
 Log Kaw used: -1.195 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.405
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7180
 Biowin2 (Non-Linear Model) : 0.8936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0621 (weeks )
 Biowin4 (Primary Survey Model) : 3.7582 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5453
 Biowin6 (MITI Non-Linear Model): 0.0379
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 1.17E+005 Pa (880 mm Hg)
 Log Koa (Koawin est ): 0.405
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.56E-011 
 Octanol/air (Koa) model: 6.24E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.24E-010 
 Mackay model : 2.05E-009 
 Octanol/air (Koa) model: 4.99E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0091 E-12 cm3/molecule-sec
 Half-Life = 1173.835 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.48E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.211
 Log Koc: 0.345 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.79 (estimated)

 Volatilization from Water:
 Henry LC: 0.00156 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.099 hours
 Half-Life from Model Lake : 78.04 hours (3.252 days)

 Removal In Wastewater Treatment:
 Total removal: 39.88 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.17 percent
 Total to Air: 38.65 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 48.2 2.82e+004 1000 
 Water 42.5 360 1000 
 Soil 9.31 720 1000 
 Sediment 0.0778 3.24e+003 0 
 Persistence Time: 162 hr




 

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