ChemSpider 2D Image | Trifluoromethanesulfonic anhydride | C2F6O5S2

Trifluoromethanesulfonic anhydride

  • Molecular FormulaC2F6O5S2
  • Average mass282.139 Da
  • Monoisotopic mass281.909119 Da
  • ChemSpider ID61068

More details:

Molecule adopted by:
Molecule sponsored by

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

1813600 [Beilstein]
206-616-8 [EINECS]
358-23-6 [RN]
8W034LHG1U
Methanesulfonic acid, trifluoro-, anhydride
MFCD00000408 [MDL number]
Tf2O
triflic anhydride
TRIFLUOROMETHANESULFONIC ACID ANHYDRIDE
Trifluoromethanesulfonic anhydride [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

176176_ALDRICH [DBID]
91737_FLUKA [DBID]
91740_FLUKA [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 82.6±0.0 °C at 760 mmHg
Vapour Pressure: 86.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.0±3.0 kJ/mol
Flash Point: -0.6±25.9 °C
Index of Refraction: 1.359
Molar Refractivity: 31.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.10
ACD/KOC (pH 5.5): 865.64
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.10
ACD/KOC (pH 7.4): 865.64
Polar Surface Area: 94 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 142.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00248  (Modified Grain method)
    Subcooled liquid VP: 0.00776 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.6
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.937E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5498  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0229
   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):  1.03 Pa (0.00776 mm Hg)
  Log Koa (Koawin est  ): 7.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-006 
       Octanol/air (Koa) model:  2.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000105 
       Mackay model           :  0.000232 
       Octanol/air (Koa) model:  0.00187 

 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): 0.000168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133
      Log Koc:  2.124 

 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 = 2.121 (BCF = 132)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      842.2  hours   (35.09 days)
    Half-Life from Model Lake :       9329  hours   (388.7 days)

 Removal In Wastewater Treatment:
    Total removal:              17.26  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    16.99  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.549           1e+005       1000       
   Water     6.57            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 4.87e+003 hr

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