ChemSpider 2D Image | Trimethylsilyl (4-methylphenyl)[(trimethylsilyl)oxy]acetate | C15H26O3Si2

Trimethylsilyl (4-methylphenyl)[(trimethylsilyl)oxy]acetate

  • Molecular FormulaC15H26O3Si2
  • Average mass310.536 Da
  • Monoisotopic mass310.142059 Da
  • ChemSpider ID526960

More details:

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

(4-Méthylphényl)[(triméthylsilyl)oxy]acétate de triméthylsilyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-methyl-α-[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl (4-methylphenyl)[(trimethylsilyl)oxy]acetate [ACD/IUPAC Name]
Trimethylsilyl-(4-methylphenyl)[(trimethylsilyl)oxy]acetat [German] [ACD/IUPAC Name]
4-Methylmandelic acid, di-TMS

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

Density: 1.0±0.1 g/cm3
Boiling Point: 317.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 121.3±22.0 °C
Index of Refraction: 1.471
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3032.35
ACD/KOC (pH 5.5): 10810.68
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3032.35
ACD/KOC (pH 7.4): 10810.68
Polar Surface Area: 36 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 319.6±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000321  (Modified Grain method)
    Subcooled liquid VP: 0.000874 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):  0.294
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.98 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 :   4.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.461E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -1.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6544
   Biowin2 (Non-Linear Model)     :   0.3049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1447
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3618
 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):  0.117 Pa (0.000874 mm Hg)
  Log Koa (Koawin est  ): 7.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  2.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000929 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8276 E-12 cm3/molecule-sec
      Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.575E+004
      Log Koc:  4.197 

 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 = 3.411 (BCF = 2574)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000456 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.061  hours
    Half-Life from Model Lake :      192.1  hours   (8.003 days)

 Removal In Wastewater Treatment:
    Total removal:              86.40  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    84.01  percent
    Total to Air:                1.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.843           23.7         1000       
   Water     6.54            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  30.5            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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