Perfluoro(propyl vinyl ether) C5F10O structure

Flashcard maker : Patrick Turner

C5F10O structure
Molecular FormulaC5F10O
Average mass266.037 Da
Density1.6±0.1 g/cm3
Boiling Point51.5±40.0 °C at 760 mmHg
Flash Point-10.2±23.2 °C
Molar Refractivity28.2±0.3 cm3
Polarizability11.2±0.5 10-24cm3
Surface Tension12.5±3.0 dyne/cm
Molar Volume165.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -70 °C SynQuest 19309, 2307-2-02
      -70 °C Oakwood
      [010522]
      -70 °C LabNetwork LN00117746
    • Experimental Boiling Point:

      35-36 °C Matrix Scientific
      35-36 °C Matrix Scientific 006137
      35-36 °C SynQuest 19309, 2307-2-02
      35-36 °C Oakwood
      [010522]
      35-36 °C LabNetwork LN00117746
    • Experimental Vapor Pressure:

      534 mmHg SynQuest
      534 °C SynQuest 19309
      534 mmHg SynQuest 19309, 2307-2-02
    • Experimental Flash Point:

      -20 °C SynQuest 19309, 2307-2-02
    • Experimental Gravity:

      23 g/mL SynQuest 2307-2-02
      1.53 g/mL SynQuest 2307-2-02
  • Miscellaneous
    • Safety:

      FLAMMABLE Matrix Scientific 006137
      Highly Flammable/Harmful/Irritant/Hygroscopic/Keep Cold SynQuest 19309, 2307-2-02
      R11,R18,R21/22,R36/37/38,R44 SynQuest 2307-2-02
      R11,R36/37/38 SynQuest 19309
      S3/7,S15,S16,S23,S24/25,S26,S33,S36/37/39,S45,S47 SynQuest 2307-2-02
      S3/7,S15,S16,S24/25,S36/37/39,S45 SynQuest 19309
  • Gas Chromatography
    • Retention Index (Kovats):

      32 (estimated with error: 89) NIST Spectra mainlib_140605

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

Density: 1.6±0.1 g/cm3
Boiling Point: 51.5±40.0 °C at 760 mmHg
Vapour Pressure: 288.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.3±3.0 kJ/mol
Flash Point: -10.2±23.2 °C
Index of Refraction: 1.272
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 442.54
ACD/KOC (pH 5.5): 2726.32
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 442.54
ACD/KOC (pH 7.4): 2726.32
Polar Surface Area: 9 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 12.5±3.0 dyne/cm
Molar Volume: 165.3±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) = 3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 23.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -112.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 811 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 26.59
 log Kow used: 3.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 61.789 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.74E+000 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.001E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (KowWin est)
 Log Kaw used: 2.553 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.797
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.6147
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6654 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.8729 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2312
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0896
 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): 1.08E+005 Pa (811 mm Hg)
 Log Koa (Koawin est ): 0.797
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.77E-011 
 Octanol/air (Koa) model: 1.54E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1E-009 
 Mackay model : 2.22E-009 
 Octanol/air (Koa) model: 1.23E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3243 E-12 cm3/molecule-sec
 Half-Life = 8.077 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 96.919 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.056000 E-17 cm3/molecule-sec
 Half-Life = 20.464 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.61E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 975.7
 Log Koc: 2.989 

 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 = 1.878 (BCF = 75.54)
 log Kow used: 3.35 (estimated)

 Volatilization from Water:
 Henry LC: 8.74 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.665 hours
 Half-Life from Model Lake : 154.9 hours (6.455 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.97 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 5.10 percent
 Total to Air: 94.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 37.7 139 1000 
 Water 57.6 4.32e+003 1000 
 Soil 0.557 8.64e+003 1000 
 Sediment 4.13 3.89e+004 0 
 Persistence Time: 158 hr




 

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