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

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

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Names and Synonyms
Database ID(s)

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

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography

Retention Index (Kovats):

2084 (estimated with error: 89) NIST Spectra mainlib_72214, replib_24202, replib_71480, replib_25535

Retention Index (Linear):

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

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

Click to predict properties on the Chemicalize site

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

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Retention Index (Kovats):

Retention Index (Linear):

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