ChemSpider 2D Image | perfluorobutyltetrahydrofuran | C8H7F9O

perfluorobutyltetrahydrofuran

  • Molecular FormulaC8H7F9O
  • Average mass290.126 Da
  • Monoisotopic mass290.035309 Da
  • ChemSpider ID118900

More details:

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

(Perfluorobutyl)tetrahydrofuran
2-(Nonafluorbutyl)tetrahydrofuran [German] [ACD/IUPAC Name]
2-(Nonafluorobutyl)tetrahydrofuran [ACD/IUPAC Name]
2-(Nonafluorobutyl)tétrahydrofurane [French] [ACD/IUPAC Name]
2-perfluorobutyltetrahydrofuran
Furan, tetrahydro(nonafluorobutyl)-
Furan, tetrahydro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)- [ACD/Index Name]
Perfluorobutyl tetrahydrofuran
perfluorobutyltetrahydrofuran
(nonafluorobutyl)tetra hydrofuran
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FX 80 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 140.1±35.0 °C at 760 mmHg
Vapour Pressure: 7.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 44.4±21.8 °C
Index of Refraction: 1.328
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 456.67
ACD/KOC (pH 5.5): 2788.34
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 456.67
ACD/KOC (pH 7.4): 2788.34
Polar Surface Area: 9 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 18.8±3.0 dyne/cm
Molar Volume: 195.2±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.444
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-001  atm-m3/mole
   Group Method:   5.87E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.116E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  0.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8101
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4000  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6847  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2814
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7444
 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):  3.87E+003 Pa (29 mm Hg)
  Log Koa (Koawin est  ): 3.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-010 
       Octanol/air (Koa) model:  2.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.8E-008 
       Mackay model           :  6.21E-008 
       Octanol/air (Koa) model:  1.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1968 E-12 cm3/molecule-sec
      Half-Life =     2.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.5E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3435
      Log Koc:  3.536 

 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 = 2.895 (BCF = 784.6)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.746  hours
    Half-Life from Model Lake :      161.9  hours   (6.745 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.61  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    39.93  percent
    Total to Air:               58.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.59            61.2         1000       
   Water     14.8            4.32e+003    1000       
   Soil      44.8            8.64e+003    1000       
   Sediment  33.8            3.89e+004    0          
     Persistence Time: 615 hr

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