ChemSpider 2D Image | 2,2,3,4,4,4-HEXAFLUORO-1,1-DIMETHYLBUTANOL | C6H8F6O

2,2,3,4,4,4-HEXAFLUORO-1,1-DIMETHYLBUTANOL

  • Molecular FormulaC6H8F6O
  • Average mass210.117 Da
  • Monoisotopic mass210.047928 Da
  • ChemSpider ID11273753

More details:

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

2,2,3,4,4,4-HEXAFLUORO-1,1-DIMETHYLBUTANOL
2-Pentanol, 3,3,4,5,5,5-hexafluoro-2-methyl- [ACD/Index Name]
3,3,4,5,5,5-Hexafluor-2-methyl-2-pentanol [German] [ACD/IUPAC Name]
3,3,4,5,5,5-Hexafluoro-2-methyl-2-pentanol [ACD/IUPAC Name]
3,3,4,5,5,5-Hexafluoro-2-méthyl-2-pentanol [French] [ACD/IUPAC Name]
3,3,4,5,5,5-Hexafluoro-2-methylpentan-2-ol
58380-92-0 [RN]
1,1-Dimethyl-2,2,3,4,4,4-hexafluorobutanol
3,3,4,5,5,5-Hexafluoro-2-methyl-pentan-2-ol
Dimethylhexafluorobutanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 126.8±35.0 °C at 760 mmHg
    Vapour Pressure: 5.3±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 42.5±6.0 kJ/mol
    Flash Point: 30.5±25.9 °C
    Index of Refraction: 1.329
    Molar Refractivity: 32.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.15
    ACD/KOC (pH 5.5): 207.90
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.15
    ACD/KOC (pH 7.4): 207.90
    Polar Surface Area: 20 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 18.3±3.0 dyne/cm
    Molar Volume: 158.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  91.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  975.9
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -1.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2408
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7976  (months      )
   Biowin4 (Primary Survey Model) :   2.9633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2767
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1574
 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):  1.18E+004 Pa (88.6 mm Hg)
  Log Koa (Koawin est  ): 4.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-010 
       Octanol/air (Koa) model:  2.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.17E-009 
       Mackay model           :  2.03E-008 
       Octanol/air (Koa) model:  2.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1738 E-12 cm3/molecule-sec
      Half-Life =     9.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.06
      Log Koc:  1.978 

 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 = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000689 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.711  hours
    Half-Life from Model Lake :      151.1  hours   (6.297 days)

 Removal In Wastewater Treatment:
    Total removal:              25.04  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:               22.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.2            219          1000       
   Water     24.5            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 445 hr

    Click to predict properties on the Chemicalize site


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