ChemSpider 2D Image | Trimethylsilyl {3-[(trimethylsilyl)oxy]phenyl}acetate | C14H24O3Si2

Trimethylsilyl {3-[(trimethylsilyl)oxy]phenyl}acetate

  • Molecular FormulaC14H24O3Si2
  • Average mass296.510 Da
  • Monoisotopic mass296.126404 Da
  • ChemSpider ID453876

More details:






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

{3-[(Triméthylsilyl)oxy]phényl}acétate de triméthylsilyle [French] [ACD/IUPAC Name]
Acetic acid, [m-(trimethylsiloxy)phenyl]-, trimethylsilyl ester
Benzeneacetic acid, 3-[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl {3-[(trimethylsilyl)oxy]phenyl}acetate [ACD/IUPAC Name]
Trimethylsilyl-{3-[(trimethylsilyl)oxy]phenyl}acetat [German] [ACD/IUPAC Name]
(3-Hydroxyphenyl)acetic acid, (2TMS)-
3-Hydroxyphenylacetic acid, diTMS
3-Hydroxyphenylacetic acid, O-trimethylsilyl-, trimethylsilyl ester
Benzeneacetic acid, 3-hydroxy, bis-TMS
Benzeneacetic acid, 3-hydroxy, diTMS
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  • Gas Chromatography
    • Retention Index (Kovats):

      1566 (estimated with error: 89) NIST Spectra mainlib_332870, replib_14161, replib_78970
    • Retention Index (Normal Alkane):

      1624 (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: 4 K/min; Start T: 70 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 27750556; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, B.Y.; Yanamandra, K.; Thurmon, T.F., Quantitative estimation of organic analytes with a capillary column, Am. Clin. Lab., , 2002, 30-34.) NIST Spectra nist ri
      1612.2 (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: 27750556; 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):

      1600 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 90 C; End T: 270 C; End time: 7 min; Start time: 1 min; CAS no: 27750556; Active phase: CP Sil 5 CB; Phase thickness: 0.12 um; Data type: Linear RI; Authors: Halket, J.N.; Przyborowska, A.; Stein, S.E.; Mallard, W.G.; Down, S.; Chalmers, R., Deconvolution gas chromatography / mass spectrometry of urinary organic acids - potential for pattern recognition and automated identification of metabolic disorders, Rapid Commun. Mass spectrom., 13, 1999, 279-284., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 325 C; CAS no: 27750556; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Linear RI; Authors: Butts, W.C., Two-Column Gas Chromatography of Trimethylsilyl Derivatives of Biochemically Significant Compounds, Anal. Biochemistry, 46, 1972, 187-199.) NIST Spectra nist ri
      1597 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 27750556; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.17 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 280 C; End time: 5 min; Start time: 0.5 min; CAS no: 27750556; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Linear RI; Authors: Wurth, C.; Kumps, A.; Mardens, Y., Urinary organic acids: Retention indices on two capillary gas chromatography columns, J. Chromatogr., 491, 1989, 186-192.) NIST Spectra nist ri
      1596 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 27750556; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Tsai, M.Y.; Oliphant, C.; Josephson, M.W., Identification of Metabolites Diagnostic for Organic Acidurias by Simultaneous Dual-Column Capillary Gas Chromatography, J. Chromatogr., 341, 1985, 1-10.) NIST Spectra nist ri
      1598 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 28 K/min; Start T: 70 C; End T: 290 C; Start time: .5 min; CAS no: 27750556; Active phase: OV-1; Carrier gas: N2; Substrate: 100-120 mesh; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G.; West-Dull, A.; Lynn, T.B., Gas-chromatographic method of analysis for urinary organic acids. I. Retention indices of 155 metabolically important compounds, Clin. Chem., 26(13), 1980, 1839-1846., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 27750556; Active phase: OV-101; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G., Compilation of Gas Chromatographic Retention Indices of 163 Metabolically Important Organic Acids, and Their Use in Detection of Patients with Organic Acidurias, J. Chromatogr., 239, 1982, 301-322.) NIST Spectra nist ri
      1603 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 27750556; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1616 (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: 4 K/min; Start T: 100 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 27750556; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kimura, M.; Yamamoto, T.; Yamaguchi, S., Automated metabolic profiling and interpretation of GC/MS data for organic acidemia screening: a personal computer-based system, Tohoku J. Exp. Med., 188, 1999, 317-334.) NIST Spectra nist ri
      1619 (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: 27750556; 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., 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: 27750556; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 300.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 112.5±21.5 °C
Index of Refraction: 1.471
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.53
ACD/KOC (pH 5.5): 118.31
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.53
ACD/KOC (pH 7.4): 118.31
Polar Surface Area: 36 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 303.7±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000429  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  0.1707
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.456 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 :   2.95E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.805E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -1.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.3487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1449
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 7.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.000835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8552 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9330
      Log Koc:  3.970 

 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 = 3.697 (BCF = 4983)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000295 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.175  hours
    Half-Life from Model Lake :      200.8  hours   (8.368 days)

 Removal In Wastewater Treatment:
    Total removal:              90.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.26  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           6.96         1000       
   Water     4.96            900          1000       
   Soil      48.4            1.8e+003     1000       
   Sediment  46.4            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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