ChemSpider 2D Image | Trimethylsilyl 3,4,5-tris[(trimethylsilyl)oxy]benzoate | C19H38O5Si4

Trimethylsilyl 3,4,5-tris[(trimethylsilyl)oxy]benzoate

  • Molecular FormulaC19H38O5Si4
  • Average mass458.844 Da
  • Monoisotopic mass458.179626 Da
  • ChemSpider ID453424

More details:

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

3,4,5-Tris[(triméthylsilyl)oxy]benzoate de triméthylsilyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-tris(trimethylsiloxy)-, trimethylsilyl ester
Benzoic acid, 3,4,5-tris[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 3,4,5-tris[(trimethylsilyl)oxy]benzoate [ACD/IUPAC Name]
Trimethylsilyl-3,4,5-tris[(trimethylsilyl)oxy]benzoat [German] [ACD/IUPAC Name]
2078-17-3 [RN]
3,4,5-TRIS(TRIMETHYLSILOXY)BENZOIC ACIDTRIMETHYLSILYL ESTER
Gallic acid, tetraTMS

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2063 (estimated with error: 89) NIST Spectra mainlib_250045, replib_71850, replib_153381

    • Retention Index (Normal Alkane):

      1981 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; CAS no: 2078173; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Kotowska, U.; Vinogorova, V.T., GC Identification of organic compounds based on partition coefficients of their TMS derivatives in a hexane-acetonitrile system and retention indices, Anal. Sci., 21(12), 2005, 1483-1489.) NIST Spectra nist ri
      1983 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; End T: 300 C; CAS no: 2078173; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Kotowska, U.; Vinogorova, V.T., GC Identification of organic compounds based on partition coefficients of their TMS derivatives in a hexane-acetonitrile system and retention indices, Anal. Sci., 21(12), 2005, 1483-1489.) NIST Spectra nist ri

    • Retention Index (Linear):

      1976 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 240 C; CAS no: 2078173; Active phase: OV-1; Carrier gas: N2; Substrate: Supelcoport; Data type: Linear RI; Authors: Mattsson, M.; Petersson, G., Reference GLC Data for the Analysis of Phenolic Compounds as Trimethylsilyl Derivatives, J. Chromatogr. Sci., 15, 1977, 546-554.) NIST Spectra nist ri
      1962 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; CAS no: 2078173; Active phase: PE-5ms; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      1987 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; CAS no: 2078173; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      1990 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; CAS no: 2078173; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      1991 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 2078173; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J., Isolation of free phenolic compounds from arboreal leaves by use of the Florisil/C18 system, Anal. Bioanal. Chem., 377, 2003, 702-708., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; CAS no: 2078173; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; CAS no: 2078173; Active phase: PE-5ht; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      1994 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; CAS no: 2078173; Active phase: PE-5ht; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      1995 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; CAS no: 2078173; Active phase: PE-5ht; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      1978 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 240 C; CAS no: 2078173; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J., Isolation of free phenolic compounds from arboreal leaves by use of the Florisil/C18 system, Anal. Bioanal. Chem., 377, 2003, 702-708.) NIST Spectra nist ri
      1984 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 2078173; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J., Isolation of free phenolic compounds from arboreal leaves by use of the Florisil/C18 system, Anal. Bioanal. Chem., 377, 2003, 702-708.) NIST Spectra nist ri
      1986 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 240 C; CAS no: 2078173; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J., Isolation of free phenolic compounds from arboreal leaves by use of the Florisil/C18 system, Anal. Bioanal. Chem., 377, 2003, 702-708.) NIST Spectra nist ri
      1983 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 2078173; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 391.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 158.6±23.4 °C
Index of Refraction: 1.460
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -5.47
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.11
Polar Surface Area: 54 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 474.3±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) =  9.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-006  (Modified Grain method)
    Subcooled liquid VP: 3.42E-005 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):  1.935e-005
       log Kow used: 9.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.17  (KowWin est)
  Log Kaw used:  -1.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5291
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1852  (months      )
   Biowin4 (Primary Survey Model) :   3.1857  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6316
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3096
 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):  0.00456 Pa (3.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000658 
       Octanol/air (Koa) model:  0.00995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0232 
       Mackay model           :  0.05 
       Octanol/air (Koa) model:  0.443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2641 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.729E+005
      Log Koc:  5.941 

 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 = 1.838 (BCF = 68.87)
       log Kow used: 9.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000893 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.59  hours
    Half-Life from Model Lake :      218.8  hours   (9.116 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0286          2.91         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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