3-Fluoro-1-propene C3H5F structure – Flashcards

Flashcard maker : Paula Corcoran

Molecular Formula C3H5F
Average mass 60.070 Da
Density 0.8±0.1 g/cm3
Boiling Point -2.1±9.0 °C at 760 mmHg
Flash Point -56.1±11.9 °C
Molar Refractivity 15.8±0.3 cm3
Polarizability 6.3±0.5 10-24cm3
Surface Tension 13.3±3.0 dyne/cm
Molar Volume 78.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      -10 °C Matrix Scientific
      -10 °C Matrix Scientific 004964
      -10 °C SynQuest 18224, 1300-3-09
  • Miscellaneous
    • Safety:

      COMPRESSED GAS, FLAMMABLE Matrix Scientific 004964
      Flammable SynQuest 1300-3-09, 18224
  • Gas Chromatography
    • Retention Index (Kovats):

      282 (estimated with error: 34) NIST Spectra mainlib_153
    • Retention Index (Normal Alkane):

      380 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 818928; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: -2.1±9.0 °C at 760 mmHg
Vapour Pressure: 1944.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.7±3.0 kJ/mol
Flash Point: -56.1±11.9 °C
Index of Refraction: 1.326
Molar Refractivity: 15.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 106.42
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.76
ACD/KOC (pH 7.4): 106.42
Polar Surface Area: 0 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 13.3±3.0 dyne/cm
Molar Volume: 78.6±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) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -7.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): -134.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.96E+003 (Mean VP of Antoine & Grain methods)
 BP (exp database): -3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5685
 log Kow used: 1.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3085.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.057E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: 0.895 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.725
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7189
 Biowin2 (Non-Linear Model) : 0.8962
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0664 (weeks )
 Biowin4 (Primary Survey Model) : 3.7611 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6188
 Biowin6 (MITI Non-Linear Model): 0.0641
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6415
 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): 2.57E+005 Pa (1.93E+003 mm Hg)
 Log Koa (Koawin est ): 0.725
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.17E-011 
 Octanol/air (Koa) model: 1.3E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.21E-010 
 Mackay model : 9.33E-010 
 Octanol/air (Koa) model: 1.04E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.0758 E-12 cm3/molecule-sec
 Half-Life = 0.533 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.393 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): 6.77E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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 = 0.547 (BCF = 3.521)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 0.192 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.7932 hours (47.59 min)
 Half-Life from Model Lake : 73.64 hours (3.068 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.67 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.37 percent
 Total to Air: 98.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 16 11.8 1000 
 Water 82.5 360 1000 
 Soil 1.3 720 1000 
 Sediment 0.21 3.24e+003 0 
 Persistence Time: 74.6 hr


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