ChemSpider 2D Image | 1,2,3-Tris(trimethylsiloxy)benzene | C15H30O3Si3

1,2,3-Tris(trimethylsiloxy)benzene

  • Molecular FormulaC15H30O3Si3
  • Average mass342.653 Da
  • Monoisotopic mass342.150269 Da
  • ChemSpider ID453129

More details:

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

[Benzene-1,2,3-triyltris(oxy)]tris(trimethylsilane) [ACD/IUPAC Name]
[Benzène-1,2,3-triyltris(oxy)]tris(triméthylsilane) [French] [ACD/IUPAC Name]
[Benzol-1,2,3-triyltris(oxy)]tris(trimethylsilan) [German] [ACD/IUPAC Name]
1,2,3-Tris(trimethylsiloxy)benzene
Benzene, 1,2,3-tris[(trimethylsilyl)oxy]- [ACD/Index Name]
Silane, [1,2,3-benzenetriyltris(oxy)]tris[trimethyl-
(2,6-Bis[(trimethylsilyl)oxy]phenoxy)(trimethyl)silane
1,2,3-tri(trimethylsilyloxy)benzene
1,2,3-Trihydroxybenzene, triTMS ether
17864-23-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1574 (estimated with error: 89) NIST Spectra mainlib_79584, replib_43516, replib_250036

    • Retention Index (Normal Alkane):

      1559 (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: 17864232; 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
      1509.2 (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; Start time: 2 min; CAS no: 17864232; Active phase: MDN-5S; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fabbri, D.; Vassura, I.; Snape, C.E., Simple off-line flash pyrolysis procedure with in situ silylation for the analysis of hydroxybenzenes in humic acids and coals, J. Chromatogr. A, 967, 2002, 235-242.) NIST Spectra nist ri

    • Retention Index (Linear):

      1548 (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: 17864232; 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
      1537 (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: 17864232; 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
      1555 (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: 17864232; 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
      1557 (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: 17864232; 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., 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: 17864232; 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
      1560 (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: 17864232; 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
      1561 (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: 17864232; 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
      1562 (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: 17864232; 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: 17864232; 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
      1556 (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: 17864232; 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
      1564 (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: 17864232; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 298.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 118.1±23.6 °C
Index of Refraction: 1.458
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -6.99
ACD/LogD (pH 5.5): -3.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 21.7±3.0 dyne/cm
Molar Volume: 367.7±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000385  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  0.002401
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.230E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -0.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5844
   Biowin2 (Non-Linear Model)     :   0.1350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2789
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1664
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 8.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  2.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.00236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3464 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.562E+005
      Log Koc:  5.552 

 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 = 4.043 (BCF = 1.105e+004)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00738 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.036  hours
    Half-Life from Model Lake :      177.4  hours   (7.393 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0202          1.27         1000       
   Water     1.96            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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