ChemSpider 2D Image | Bis(trimethylsilyl) sulfate | C6H18O4SSi2

Bis(trimethylsilyl) sulfate

  • Molecular FormulaC6H18O4SSi2
  • Average mass242.441 Da
  • Monoisotopic mass242.046432 Da
  • ChemSpider ID79003

More details:






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

242-192-0 [EINECS]
Bis(trimethylsilyl) sulfate [ACD/IUPAC Name]
Bis(trimethylsilyl)sulfat [German] [ACD/IUPAC Name]
Sulfate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
18306-29-1 [RN]
Bis(trimethylsilyl) sulphate
Bis(trimethylsilyl)sulfate
Bistrimethylsilylsulfate
ditrimethylsilyl sulfate
MFCD00008268 [MDL number]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar B23608
      11-34 Alfa Aesar B23608
      20-26-36/37/39-45 Alfa Aesar B23608
      4.1 Alfa Aesar B23608
      Danger Alfa Aesar B23608
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B23608
      H228-H314 Alfa Aesar B23608
      Nov-34 Alfa Aesar B23608
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23608
  • Gas Chromatography
    • Retention Index (Kovats):

      1096 (estimated with error: 89) NIST Spectra mainlib_366590
    • Retention Index (Normal Alkane):

      1148 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 5 K/min; Start T: 70 C; End T: 150 C; CAS no: 18306291; Active phase: SE-30; Data type: Normal alkane RI; Authors: Butts, W.C.; Rainey, W.T., Jr., Gas Chromatography and Mass Spectrometry of the Trimethylsilyl Derivatives of Inorganic Anions, Anal. Chem., 43(4), 1971, 538-542.) NIST Spectra nist ri
      1167 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 6 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 325 C; CAS no: 18306291; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Schultz, G.A.; Chamberlin, B.A.; Sweeley, C.C.; Watson, J.T.; Allison, J., Complex mixture analysis based on gas chromatography-mass spectrometry with time array detection using a beam deflection time-of-flight mass spectrometer, J. Chromatogr., 590, 1992, 329-339.) NIST Spectra nist ri
    • Retention Index (Linear):

      1171 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; CAS no: 18306291; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Tuchman, M.; Bowers, L.D.; Fregien, K.D.; Crippin, P.J.; Krivit, W., Capillary Gas Chromatographic Separation of Urinary Organic Acids. Retention Indices of 101 Urinary Acids on a 5% Phenylmethyl Silicone Capillary Column, J. Chromatogr. Sci., 22, 1984, 198-202.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 239.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 72.2±18.7 °C
Index of Refraction: 1.426
Molar Refractivity: 59.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.26
ACD/KOC (pH 5.5): 622.90
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.26
ACD/KOC (pH 7.4): 622.90
Polar Surface Area: 61 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 232.8±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Modified Grain method)
    Subcooled liquid VP: 0.0188 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):  0.1263
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -1.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.3932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0066
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 7.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  1.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.000868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8976 E-12 cm3/molecule-sec
      Half-Life =    11.916 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.3
      Log Koc:  2.602 

 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 = 4.092 (BCF = 1.235e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000918 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.582  hours
    Half-Life from Model Lake :      158.7  hours   (6.614 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.75  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            286          1000       
   Water     3.03            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  58.6            8.1e+003     0          
     Persistence Time: 2.34e+003 hr




                    

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