ChemSpider 2D Image | Trimethylsilyl {3,4-bis[(trimethylsilyl)oxy]phenyl}[(trimethylsilyl)oxy]acetate | C20H40O5Si4

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

  • Molecular FormulaC20H40O5Si4
  • Average mass472.871 Da
  • Monoisotopic mass472.195282 Da
  • ChemSpider ID461860

More details:






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

{3,4-Bis[(triméthylsilyl)oxy]phényl}[(triméthylsilyl)oxy]acétate de triméthylsilyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α,3,4-tris[(trimethylsilyl)oxy]-, trimethylsilyl ester
Benzeneacetic acid, α,3,4-tris[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl {3,4-bis[(trimethylsilyl)oxy]phenyl}[(trimethylsilyl)oxy]acetate [ACD/IUPAC Name]
Trimethylsilyl-{3,4-bis[(trimethylsilyl)oxy]phenyl}[(trimethylsilyl)oxy]acetat [German] [ACD/IUPAC Name]
3,4-Dihydroxymadelic acid (tms)
3,4-Dihydroxymandelic acid, (tetrakis-TMS)-
DL-α,3,4-TRI(TRIMETHYLSILYL)OXY-PHENYLACETIC ACID TRIMETHYLSILYL ESTER
Mandelic acid, 3,4-dihydroxy, (4TMS)-
Mandelic acid, 3,4-dihydroxy, tetrakis-TMS
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  • Gas Chromatography
    • Retention Index (Kovats):

      2084 (estimated with error: 89) NIST Spectra mainlib_72214, replib_24202, replib_71480, replib_25535
    • Retention Index (Linear):

      1938 (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: 37148655; 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
      1936 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 37148655; 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
      1950 (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: 37148655; 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
      1947 (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: 37148655; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 405.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 165.5±24.3 °C
Index of Refraction: 1.460
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.55
ACD/KOC (pH 5.5): 86.14
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.55
ACD/KOC (pH 7.4): 86.14
Polar Surface Area: 54 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 488.9±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) =  8.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  5.853e-005
       log Kow used: 8.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.422 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 :   5.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.519E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.50  (KowWin est)
  Log Kaw used:  -1.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5224
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1542  (months      )
   Biowin4 (Primary Survey Model) :   3.1655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6748
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3720
 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):  0.00353 Pa (2.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000849 
       Octanol/air (Koa) model:  0.00372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0298 
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  0.23 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5943 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.61E+006
      Log Koc:  6.207 

 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 = 2.752 (BCF = 565.1)
       log Kow used: 8.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00051 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.715  hours
    Half-Life from Model Lake :      233.8  hours   (9.741 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       0.0492          5.18         1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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