ChemSpider 2D Image | TMSOTf | C4H9F3O3SSi

TMSOTf

  • Molecular FormulaC4H9F3O3SSi
  • Average mass222.258 Da
  • Monoisotopic mass221.999374 Da
  • ChemSpider ID58839

More details:

Featured data source
The Merck Index Online

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

248-565-4 [EINECS]
27607-77-8 [RN]
Methanesulfonic acid, 1,1,1-trifluoro-, trimethylsilyl ester [ACD/Index Name]
Methanesulfonic acid, trifluoro-, trimethylsilyl ester
MFCD00000406 [MDL number]
Silane TMS-triflate
TMS triflate
TMSOTf
TMS-OTf
Trifluorométhanesulfonate de triméthylsilyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

225649_ALDRICH [DBID]
29383_FLUKA [DBID]
91741_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 140.0±35.0 °C at 760 mmHg
Vapour Pressure: 7.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 38.5±25.9 °C
Index of Refraction: 1.379
Molar Refractivity: 40.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.05
ACD/KOC (pH 5.5): 750.89
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.05
ACD/KOC (pH 7.4): 750.89
Polar Surface Area: 52 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 174.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  140 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.587
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1278.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.452E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -1.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1213
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1043
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  780 Pa (5.85 mm Hg)
  Log Koa (Koawin est  ): 5.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-009 
       Octanol/air (Koa) model:  1.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-007 
       Mackay model           :  3.08E-007 
       Octanol/air (Koa) model:  1.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4488 E-12 cm3/molecule-sec
      Half-Life =    23.832 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.7
      Log Koc:  2.359 

 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 = 2.586 (BCF = 385.7)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000596 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.986  hours
    Half-Life from Model Lake :      157.6  hours   (6.566 days)

 Removal In Wastewater Treatment:
    Total removal:              52.46  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    40.35  percent
    Total to Air:               11.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09            572          1000       
   Water     6.87            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  3.95            1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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