Perflenapent C5F12 structure

Flashcard maker : Noah Thomson

C5F12 structure
Molecular FormulaC5F12
Average mass288.034 Da
Density1.6±0.1 g/cm3
Boiling Point29.3±8.0 °C at 760 mmHg
Flash Point-16.1±10.2 °C
Molar Refractivity27.0±0.3 cm3
Polarizability10.7±0.5 10-24cm3
Surface Tension10.8±3.0 dyne/cm
Molar Volume176.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -120 °C SynQuest
      -100 °C Jean-Claude Bradley Open Melting Point Dataset 18944
      -120 °C SynQuest 25089, 1100-2-05
      -120 °C Oakwood
      [003301]
    • Experimental Boiling Point:

      29 °C SynQuest 25089, 1100-2-05
      29-30 °C Oakwood
      [003301]
    • Experimental Vapor Pressure:

      646 mmHg SynQuest
      646 °C SynQuest 25089
      646 mmHg SynQuest 25089, 1100-2-05
    • Experimental Flash Point:

    • Experimental Gravity:

      20 g/mL SynQuest 1100-2-05
      1.664 g/mL SynQuest 1100-2-05
      1.62 g/mL Oakwood
      [003301]
    • Experimental Refraction Index:

      1.241 Alfa Aesar L16969
      1.2412 SynQuest 25089, 1100-2-05
  • Miscellaneous
    • Safety:

      Irritant/Keep Cold SynQuest 1100-2-05, 25089
      R36/37/38,R44 SynQuest 1100-2-05, 25089
      S9,S23,S24/25,S26,S36/37/39,S38,S45,S47 SynQuest 1100-2-05, 25089

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

Density: 1.6±0.1 g/cm3
Boiling Point: 29.3±8.0 °C at 760 mmHg
Vapour Pressure: 650.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.4±3.0 kJ/mol
Flash Point: -16.1±10.2 °C
Index of Refraction: 1.241
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 853.55
ACD/KOC (pH 5.5): 4362.89
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 853.55
ACD/KOC (pH 7.4): 4362.89
Polar Surface Area: 0 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 10.8±3.0 dyne/cm
Molar Volume: 176.7±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) = 5.05
 Log Kow (Exper. database match) = 4.40
 Exper. Ref: Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 21.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): -104.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 655 (Mean VP of Antoine & Grain methods)
 MP (exp database): -100 deg C
 BP (exp database): 29.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.456
 log Kow used: 4.40 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.035849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.50E+003 atm-m3/mole
 Group Method: 2.45E+003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.444E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.40 (exp database)
 Log Kaw used: 5.156 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.756
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.9822
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.9004 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.4231 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2666
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1666
 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): 8.73E+004 Pa (655 mm Hg)
 Log Koa (Koawin est ): -0.756
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.44E-011 
 Octanol/air (Koa) model: 4.31E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-009 
 Mackay model : 2.75E-009 
 Octanol/air (Koa) model: 3.44E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.99E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.216E+004
 Log Koc: 4.345 

 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 = 2.688 (BCF = 487.5)
 log Kow used: 4.40 (expkow database)

 Volatilization from Water:
 Henry LC: 3.5E+003 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.732 hours
 Half-Life from Model Lake : 161.2 hours (6.717 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 100.00 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 29.97 percent
 Total to Air: 69.94 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 30.8 1e+005 1000 
 Water 31.5 4.32e+003 1000 
 Soil 0.235 8.64e+003 1000 
 Sediment 37.5 3.89e+004 0 
 Persistence Time: 289 hr




 

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