ChemSpider 2D Image | 1,1,1-Trifluoro-2-(trifluoromethyl)-2-pentanol | C6H8F6O


  • Molecular FormulaC6H8F6O
  • Average mass210.117 Da
  • Monoisotopic mass210.047928 Da
  • ChemSpider ID14364301

More details:

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

1,1,1-Trifluor-2-(trifluormethyl)-2-pentanol [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-2-(trifluoromethyl)-2-pentanol [ACD/IUPAC Name]
1,1,1-Trifluoro-2-(trifluorométhyl)-2-pentanol [French] [ACD/IUPAC Name]
2-Pentanol, 1,1,1-trifluoro-2-(trifluoromethyl)- [ACD/Index Name]
10315-75-0 [RN]
21379-33-9 [RN]
MFCD28016154 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 145.4±35.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.6±6.0 kJ/mol
Flash Point: 41.8±25.9 °C
Index of Refraction: 1.331
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.02
ACD/KOC (pH 5.5): 667.91
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.79
ACD/KOC (pH 7.4): 665.43
Polar Surface Area: 20 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 19.1±3.0 dyne/cm
Molar Volume: 157.9±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  43.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  844.6
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.92 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:   1.20E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -1.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5773
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3582
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4743
 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):  5.51E+003 Pa (41.3 mm Hg)
  Log Koa (Koawin est  ): 4.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-010 
       Octanol/air (Koa) model:  3.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-008 
       Mackay model           :  4.36E-008 
       Octanol/air (Koa) model:  2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8216 E-12 cm3/molecule-sec
      Half-Life =     1.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.1
      Log Koc:  2.061 

 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 = 1.258 (BCF = 18.13)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.00012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.552  hours
    Half-Life from Model Lake :      214.8  hours   (8.951 days)

 Removal In Wastewater Treatment:
    Total removal:               8.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                5.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            44.1         1000       
   Water     15.3            4.32e+003    1000       
   Soil      82.7            8.64e+003    1000       
   Sediment  0.15            3.89e+004    0          
     Persistence Time: 1.38e+003 hr


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