ChemSpider 2D Image | Hexafluoroisopropanol | C3H2F6O

Hexafluoroisopropanol

  • Molecular FormulaC3H2F6O
  • Average mass168.038 Da
  • Monoisotopic mass168.000977 Da
  • ChemSpider ID12941

More details:






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

1,1,1,3,3,3-Hexafluor-2-propanol [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-propanol [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-propanol [French] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoroisopropanol
1,1,1,3,3,3-Hexafluoroisopropyl alcohol
1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
1,1,1,3,3,3-Hexafluoropropanol
2,2,2-Trifluoro-1-(trifluoromethyl)ethanol
254-091-9 [EINECS]
2-Propanol, 1,1,1,3,3,3-hexafluoro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

105228_ALDRICH [DBID]
325244_ALDRICH [DBID]
52517_FLUKA [DBID]
61657_RIEDEL [DBID]
AI3-29336 [DBID]
BRN 1746647 [DBID]
BRN 1841007 [DBID]
CCRIS 4693 [DBID]
CCRIS 6043 [DBID]
CCRIS 7197 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 59.0±0.0 °C at 760 mmHg
Vapour Pressure: 159.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.2±6.0 kJ/mol
Flash Point: -2.0±25.9 °C
Index of Refraction: 1.269
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.43
ACD/KOC (pH 5.5): 160.13
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.40
ACD/KOC (pH 7.4): 159.43
Polar Surface Area: 20 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 14.7±3.0 dyne/cm
Molar Volume: 108.7±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) =  1.11
    Log Kow (Exper. database match) =  1.66
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  30.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  156  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -4 deg C
    BP  (exp database):  59 deg C
    VP  (exp database):  1.59E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7770
       log Kow used: 1.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3133.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-004  atm-m3/mole
   Group Method:   6.58E-005  atm-m3/mole
   Exper Database: 4.25E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.439E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (exp database)
  Log Kaw used:  -2.760  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2146
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9619  (months      )
   Biowin4 (Primary Survey Model) :   3.1859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8030
 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):  2.12E+004 Pa (159 mm Hg)
  Log Koa (Koawin est  ): 4.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-010 
       Octanol/air (Koa) model:  6.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-009 
       Mackay model           :  1.13E-008 
       Octanol/air (Koa) model:  5.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1742 E-12 cm3/molecule-sec
      Half-Life =    61.391 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.58
      Log Koc:  1.313 

 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 = 0.578 (BCF = 3.786)
       log Kow used: 1.66 (expkow database)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      19.18  hours
    Half-Life from Model Lake :      317.9  hours   (13.25 days)

 Removal In Wastewater Treatment:
    Total removal:               4.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                2.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.35            9.95e+003    1000       
   Water     37.3            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 701 hr




                    

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