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ChemSpider 2D Image | 2-Oxo-2-[(trimethylsilyl)oxy]ethyl [(trimethylsilyl)oxy]acetate | C10H22O5Si2

2-Oxo-2-[(trimethylsilyl)oxy]ethyl [(trimethylsilyl)oxy]acetate

  • Molecular FormulaC10H22O5Si2
  • Average mass278.450 Da
  • Monoisotopic mass278.100586 Da
  • ChemSpider ID456553

More details:

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

[(Triméthylsilyl)oxy]acétate de 2-oxo-2-[(triméthylsilyl)oxy]éthyle [French] [ACD/IUPAC Name]
2-Oxo-2-[(trimethylsilyl)oxy]ethyl [(trimethylsilyl)oxy]acetate [ACD/IUPAC Name]
2-Oxo-2-[(trimethylsilyl)oxy]ethyl-[(trimethylsilyl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(trimethylsilyl)oxy]-, 2-oxo-2-[(trimethylsilyl)oxy]ethyl ester [ACD/Index Name]
(Hydroxyethanoyl)hydroxyethanolic acid, 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: 258.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 91.8±18.7 °C
Index of Refraction: 1.424
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.83
ACD/KOC (pH 5.5): 835.74
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.83
ACD/KOC (pH 7.4): 835.74
Polar Surface Area: 62 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 278.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0513  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.29
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3134e+005 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 :   8.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -2.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.9583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3288
   Biowin6 (MITI Non-Linear Model):   0.1099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5825
 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):  6.53 Pa (0.049 mm Hg)
  Log Koa (Koawin est  ): 5.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-007 
       Octanol/air (Koa) model:  3.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-005 
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  2.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1271 E-12 cm3/molecule-sec
      Half-Life =     3.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.8
      Log Koc:  2.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.536E+002  L/mol-sec
  Kb Half-Life at pH 8:      45.556  minutes
  Kb Half-Life at pH 7:       7.593  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.377 (BCF = 23.82)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.02  hours
    Half-Life from Model Lake :        282  hours   (11.75 days)

 Removal In Wastewater Treatment:
    Total removal:               7.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.60  percent
    Total to Air:                4.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.06            82.1         1000       
   Water     18.4            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 838 hr

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