ChemSpider 2D Image | 1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)-2-butanol | C5HF11O

1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)-2-butanol

  • Molecular FormulaC5HF11O
  • Average mass286.043 Da
  • Monoisotopic mass285.985168 Da
  • ChemSpider ID141296

More details:

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

1,1,1,3,3,4,4,4-Octafluor-2-(trifluormethyl)-2-butanol [German] [ACD/IUPAC Name]
1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)-2-butanol [ACD/IUPAC Name]
1,1,1,3,3,4,4,4-Octafluoro-2-(trifluorométhyl)-2-butanol [French] [ACD/IUPAC Name]
1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-ol
2-Butanol, 1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)- [ACD/Index Name]
6188-98-3 [RN]
66801-30-7 [RN]
MFCD18641900 [MDL number]
Octafluoro-2-(trifluoromethyl)butan-2-ol

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

AI3-29091 [DBID]
Ccrl 583 [DBID]
Ccrl-583 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 135.4±35.0 °C at 760 mmHg
    Vapour Pressure: 3.3±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 43.4±6.0 kJ/mol
    Flash Point: 35.7±25.9 °C
    Index of Refraction: 1.267
    Molar Refractivity: 28.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 877.64
    ACD/KOC (pH 5.5): 4414.43
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 272.23
    ACD/KOC (pH 7.4): 1369.27
    Polar Surface Area: 20 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 14.3±3.0 dyne/cm
    Molar Volume: 168.7±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  68.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  99.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  146.8
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-002  atm-m3/mole
   Group Method:   1.44E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -0.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3178
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6039  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3050  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1875
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1676
 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):  1.29E+004 Pa (96.6 mm Hg)
  Log Koa (Koawin est  ): 3.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-010 
       Octanol/air (Koa) model:  3.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.41E-009 
       Mackay model           :  1.86E-008 
       Octanol/air (Koa) model:  2.58E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1400 E-12 cm3/molecule-sec
      Half-Life =    76.400 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  670.2
      Log Koc:  2.826 

 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 = 1.566 (BCF = 36.83)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.00144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.414  hours
    Half-Life from Model Lake :      168.1  hours   (7.006 days)

 Removal In Wastewater Treatment:
    Total removal:              39.76  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     4.03  percent
    Total to Air:               35.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              1.83e+003    1000       
   Water     17.1            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  0.415           3.89e+004    0          
     Persistence Time: 622 hr

    Click to predict properties on the Chemicalize site


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