ChemSpider 2D Image | Trifluoroacetyl triflate | C3F6O4S

Trifluoroacetyl triflate

  • Molecular FormulaC3F6O4S
  • Average mass246.085 Da
  • Monoisotopic mass245.942154 Da
  • ChemSpider ID2016860

More details:

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

68602-57-3 [RN]
Anhydride trifluoroacétique-trifluorométhylcarbothioïque [French] [ACD/IUPAC Name]
Trifluoressigsäuretrifluormethylcarbothiosäureanhydrid [German] [ACD/IUPAC Name]
Trifluoroacetic trifluoromethanesulfonic anhydride
Trifluoroacetic trifluoromethylcarbothioic anhydride [ACD/IUPAC Name]
Trifluoroacetyl triflate
trifluoromethanesulfonyl 2,2,2-trifluoroacetate
[68602-57-3] [RN]
2,2,2-trifluoroacetic acid trifluoromethylsulfonyl ester
2,2,2-trifluoroacetic trifluoromethanesulfonic anhydride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00011638 [DBID]
308684_ALDRICH [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 100.8±50.0 °C at 760 mmHg
Vapour Pressure: 36.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.0±3.0 kJ/mol
Flash Point: 14.7±30.1 °C
Index of Refraction: 1.326
Molar Refractivity: 27.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.93
ACD/KOC (pH 5.5): 538.66
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.93
ACD/KOC (pH 7.4): 538.66
Polar Surface Area: 69 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 135.4±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.789  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  528.5
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1461.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.834E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -2.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4104
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6294  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0843
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  95.7 Pa (0.718 mm Hg)
  Log Koa (Koawin est  ): 4.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-008 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-006 
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  8.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.55
      Log Koc:  1.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.063E+007  L/mol-sec
  Kb Half-Life at pH 8:       0.009  seconds
  Kb Half-Life at pH 7:       0.086  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.808 (BCF = 6.428)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.64  hours
    Half-Life from Model Lake :      345.8  hours   (14.41 days)

 Removal In Wastewater Treatment:
    Total removal:               4.81  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                2.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.6             1e+005       1000       
   Water     30              4.32e+003    1000       
   Soil      64.3            8.64e+003    1000       
   Sediment  0.116           3.89e+004    0          
     Persistence Time: 1.04e+003 hr

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