ChemSpider 2D Image | Perfluoro-2-butyltetrahydrofuran | C8F16O

Perfluoro-2-butyltetrahydrofuran

  • Molecular FormulaC8F16O
  • Average mass416.060 Da
  • Monoisotopic mass415.969360 Da
  • ChemSpider ID71309

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2,3,3,4,4,5-Heptafluor-5-(nonafluorbutyl)tetrahydrofuran [German] [ACD/IUPAC Name]
2,2,3,3,4,4,5-Heptafluoro-5-(nonafluorobutyl)tetrahydrofuran [ACD/IUPAC Name]
2,2,3,3,4,4,5-Heptafluoro-5-(nonafluorobutyl)tétrahydrofurane [French] [ACD/IUPAC Name]
254-933-5 [EINECS]
335-36-4 [RN]
Furan, 2,2,3,3,4,4,5-heptafluorotetrahydro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)- [ACD/Index Name]
Furan, 2,2,3,3,4,4,5-heptafluorotetrahydro-5-(nonafluorobutyl)-
Perfluoro-2-butyltetrahydrofuran
[335-36-4] [RN]
11072-16-5 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

78744_FLUKA [DBID]
FC 75 [DBID]
MFCD00014513 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 96.6±40.0 °C at 760 mmHg
Vapour Pressure: 49.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: 17.6±23.2 °C
Index of Refraction: 1.278
Molar Refractivity: 40.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13563.83
ACD/KOC (pH 5.5): 31589.84
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13563.83
ACD/KOC (pH 7.4): 31589.84
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 14.7±5.0 dyne/cm
Molar Volume: 233.6±5.0 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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  78.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  102.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02221
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.564E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  2.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2733  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.8892  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2272
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7608
 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):  4.92E+003 Pa (36.9 mm Hg)
  Log Koa (Koawin est  ): 3.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-010 
       Octanol/air (Koa) model:  3.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-008 
       Mackay model           :  4.88E-008 
       Octanol/air (Koa) model:  2.42E-008 

 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): 3.54E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.305E+004
      Log Koc:  4.919 

 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 = 3.844 (BCF = 6981)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  15.8 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.082  hours
    Half-Life from Model Lake :      193.7  hours   (8.073 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.98  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    58.15  percent
    Total to Air:               41.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.1             1e+005       1000       
   Water     3.34            4.32e+003    1000       
   Soil      1.57            8.64e+003    1000       
   Sediment  92              3.89e+004    0          
     Persistence Time: 2.6e+003 hr

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