ChemSpider 2D Image | 1,1,1,3,3,3-Hexafluoro-2-propanyl hydroperoxide | C3H2F6O2

1,1,1,3,3,3-Hexafluoro-2-propanyl hydroperoxide

  • Molecular FormulaC3H2F6O2
  • Average mass184.037 Da
  • Monoisotopic mass183.995895 Da
  • ChemSpider ID8488872

More details:

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

1,1,1,3,3,3-Hexafluor-2-propanylhydroperoxid [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-propanyl hydroperoxide [ACD/IUPAC Name]
Hydroperoxide, 2,2,2-trifluoro-1-(trifluoromethyl)ethyl [ACD/Index Name]
Hydroperoxyde de 1,1,1,3,3,3-hexafluoro-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 52.9±40.0 °C at 760 mmHg
Vapour Pressure: 212.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±6.0 kJ/mol
Flash Point: 29.4±23.8 °C
Index of Refraction: 1.279
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 100.43
ACD/KOC (pH 5.5): 912.72
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 10.54
ACD/KOC (pH 7.4): 95.79
Polar Surface Area: 29 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 16.7±3.0 dyne/cm
Molar Volume: 115.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  49.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  301  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3953
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.966 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3809
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7665  (months      )
   Biowin4 (Primary Survey Model) :   3.0334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6702
 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):  3.97E+004 Pa (298 mm Hg)
  Log Koa (Koawin est  ): 2.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-011 
       Octanol/air (Koa) model:  1.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-009 
       Mackay model           :  6.04E-009 
       Octanol/air (Koa) model:  1.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0098 E-12 cm3/molecule-sec
      Half-Life =     2.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.38E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1314
      Log Koc:  3.119 

 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 = 0.314 (BCF = 2.059)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000746 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.449  hours
    Half-Life from Model Lake :      140.5  hours   (5.853 days)

 Removal In Wastewater Treatment:
    Total removal:              25.61  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               24.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.2            64           1000       
   Water     54.6            1.44e+003    1000       
   Soil      25              2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 197 hr

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