ChemSpider 2D Image | 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol | C4HF9O

1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol

  • Molecular FormulaC4HF9O
  • Average mass236.036 Da
  • Monoisotopic mass235.988373 Da
  • ChemSpider ID16035

More details:






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

1,1,1,3,3,3-Hexafluor-2-(trifluormethyl)-2-propanol [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-(trifluorométhyl)-2-propanol [French] [ACD/IUPAC Name]
1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol
2-Propanol, 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)- [ACD/Index Name]
[2378-02-1]
01.02.2378
1,1,1,3,3,3-Hexafluoro-2-trifluoromethyl-2-propanol
219-157-3 [EINECS]
2378-02-1 [RN]
More...

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

331023_ALDRICH [DBID]
AI3-29338 [DBID]
BRN 1841640 [DBID]
MFCD00042092 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 84.7±35.0 °C at 760 mmHg
Vapour Pressure: 45.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±6.0 kJ/mol
Flash Point: 5.1±25.9 °C
Index of Refraction: 1.264
Molar Refractivity: 23.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.78
ACD/KOC (pH 5.5): 614.19
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 17.73
ACD/KOC (pH 7.4): 195.18
Polar Surface Area: 20 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 14.1±3.0 dyne/cm
Molar Volume: 141.3±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  44.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  304  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  45 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1872
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-003  atm-m3/mole
   Group Method:   1.44E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -0.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1100
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9266  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5306  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2339
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  4.03E+004 Pa (302 mm Hg)
  Log Koa (Koawin est  ): 2.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-011 
       Octanol/air (Koa) model:  1.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-009 
       Mackay model           :  5.96E-009 
       Octanol/air (Koa) model:  1.49E-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): 4.33E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.1
      Log Koc:  2.162 

 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 = 0.822 (BCF = 6.642)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.814  hours
    Half-Life from Model Lake :      214.1  hours   (8.92 days)

 Removal In Wastewater Treatment:
    Total removal:               8.78  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                6.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.88            1.83e+003    1000       
   Water     30              4.32e+003    1000       
   Soil      60              8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 704 hr




                    

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