ChemSpider 2D Image | Trimethylsilyl {3,4-bis[(trimethylsilyl)oxy]phenyl}acetate | C17H32O4Si3

Trimethylsilyl {3,4-bis[(trimethylsilyl)oxy]phenyl}acetate

  • Molecular FormulaC17H32O4Si3
  • Average mass384.690 Da
  • Monoisotopic mass384.160828 Da
  • ChemSpider ID460764

More details:






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

{3,4-Bis[(triméthylsilyl)oxy]phényl}acétate de triméthylsilyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3,4-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl {3,4-bis[(trimethylsilyl)oxy]phenyl}acetate [ACD/IUPAC Name]
Trimethylsilyl-{3,4-bis[(trimethylsilyl)oxy]phenyl}acetat [German] [ACD/IUPAC Name]
3,4-BIS(TRIMETHYLSILYL)OXY-PHENYLACETIC ACID TRIMETHYLSILYL ESTER
3,4-Dihydroxyphenylacetic acid (tms)
37148-62-2 [RN]
Benzeneacetic acid, 3,4-dihydroxy, tris-TMS
Homoprotocatechuic acid, tris-TMS
Phenylacetic acid, 3,4-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1864 (estimated with error: 89) NIST Spectra mainlib_332727, replib_374011, replib_71482, replib_79287, replib_373931
    • Retention Index (Normal Alkane):

      1847.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.1 m; Column type: Packed; Heat rate: 6 K/min; Start T: 120 C; End T: 265 C; CAS no: 37148622; Active phase: OV-1; Data type: Normal alkane RI; Authors: Albro, P.W.; Fishbein, L., Determination of Metabolites of Tyrosine and of Tryptophan and Related Compounds by Gas-Liquid Chromatography, J. Chromatogr., 55, 1971, 297-302.) NIST Spectra nist ri
      1845.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 280 C; CAS no: 37148622; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Snook, M.E.; Mason, P.F.; Arrendale, R.F.; Chortyk, O.T., Capillary gas chromatography of dihydroxybenzoic, -phenylacetic and -phenylpropionic acids, J. Chromatogr., 324, 1985, 141-151.) NIST Spectra nist ri
    • Retention Index (Linear):

      1833 (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: 37148622; 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
      1832 (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: 37148622; 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
      1827.6 (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: 37148622; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 354.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 139.6±23.4 °C
Index of Refraction: 1.465
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -3.01
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.46
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.46
Polar Surface Area: 45 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 396.5±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  0.001314
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6249 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 :   3.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.589E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -1.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6191
   Biowin2 (Non-Linear Model)     :   0.1327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4597
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2881
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 9.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.000681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4891 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.213E+005
      Log Koc:  5.084 

 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 = 4.034 (BCF = 1.081e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000328 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.503  hours
    Half-Life from Model Lake :      224.5  hours   (9.354 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           7.9          1000       
   Water     1.97            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.06e+003 hr




                    

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