ChemSpider 2D Image | TBDMS triflate | C7H15F3O3SSi

TBDMS triflate

  • Molecular FormulaC7H15F3O3SSi
  • Average mass264.338 Da
  • Monoisotopic mass264.046326 Da
  • ChemSpider ID110158

More details:

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

(1,1-Dimethylethyl)dimethylsilyl 1,1,1-trifluoromethanesulfonate
274-102-0 [EINECS]
69739-34-0 [RN]
Dimethyl(2-methyl-2-propanyl)silyl trifluoromethanesulfonate [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl)silyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Methanesulfonic acid, 1,1,1-trifluoro-, (1,1-dimethylethyl)dimethylsilyl ester [ACD/Index Name]
MFCD00000405 [MDL number]
TBDMS triflate
t-Butyldimethylsilyl triflate
tert-Butyl(dimethyl)silyl trifluoromethanesulfonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[69739-34-0] [DBID] [RN]
16747_FLUKA [DBID]
1738382 [DBID]
226149_ALDRICH [DBID]
91742_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 182.4±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 73.4±25.9 °C
Index of Refraction: 1.399
Molar Refractivity: 54.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 355.37
ACD/KOC (pH 5.5): 2330.15
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 355.37
ACD/KOC (pH 7.4): 2330.15
Polar Surface Area: 52 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 223.7±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0461  (Modified Grain method)
    Subcooled liquid VP: 0.0658 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):  0.306
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.240E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -1.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0826
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8899  (months      )
   Biowin4 (Primary Survey Model) :   3.0385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0475
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1040
 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):  8.77 Pa (0.0658 mm Hg)
  Log Koa (Koawin est  ): 6.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-007 
       Octanol/air (Koa) model:  1.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-005 
       Mackay model           :  2.74E-005 
       Octanol/air (Koa) model:  0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8010 E-12 cm3/molecule-sec
      Half-Life =    13.353 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1057
      Log Koc:  3.024 

 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 = 3.635 (BCF = 4317)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00139 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.344  hours
    Half-Life from Model Lake :      161.9  hours   (6.746 days)

 Removal In Wastewater Treatment:
    Total removal:              90.28  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    87.15  percent
    Total to Air:                2.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             320          1000       
   Water     3.51            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  38.2            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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