ChemSpider 2D Image | 2-(Trimethylsilyl)ethyl acetate | C7H16O2Si

2-(Trimethylsilyl)ethyl acetate

  • Molecular FormulaC7H16O2Si
  • Average mass160.286 Da
  • Monoisotopic mass160.091949 Da
  • ChemSpider ID76883

More details:

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

16046-10-9 [RN]
2-(Trimethylsilyl)ethyl acetate [ACD/IUPAC Name]
2-(Trimethylsilyl)ethyl-acetat [German] [ACD/IUPAC Name]
240-189-9 [EINECS]
Acétate de 2-(triméthylsilyl)éthyle [French] [ACD/IUPAC Name]
Ethanol, 2-(trimethylsilyl)-, 1-acetate
Ethanol, 2-(trimethylsilyl)-, acetate [ACD/Index Name]
2-Acetoxyethyl Trimethylsilane
2-ACETOXYETHYLTRIMETHYLSILANE
2-trimethylsilylethyl acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 155.9±13.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 40.2±12.4 °C
Index of Refraction: 1.405
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.90
ACD/KOC (pH 5.5): 1356.59
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.90
ACD/KOC (pH 7.4): 1356.59
Polar Surface Area: 26 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 21.5±3.0 dyne/cm
Molar Volume: 183.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  305.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.309 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.056E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -1.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8454
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9852  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8454  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6795
   Biowin6 (MITI Non-Linear Model):   0.7826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7416
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  540 Pa (4.05 mm Hg)
  Log Koa (Koawin est  ): 4.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-009 
       Octanol/air (Koa) model:  4.83E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-007 
       Mackay model           :  4.44E-007 
       Octanol/air (Koa) model:  3.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5928 E-12 cm3/molecule-sec
      Half-Life =     2.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.02
      Log Koc:  1.663 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.208E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.387  days   
  Kb Half-Life at pH 7:       1.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.418 (BCF = 26.17)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.000699 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.352  hours
    Half-Life from Model Lake :      131.8  hours   (5.493 days)

 Removal In Wastewater Treatment:
    Total removal:              25.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:               22.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.97            71.4         1000       
   Water     22.3            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.237           3.24e+003    0          
     Persistence Time: 325 hr

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