ChemSpider 2D Image | {[Dimethyl(2-methyl-2-propanyl)silyl]oxy}acetic acid | C8H18O3Si

{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}acetic acid

  • Molecular FormulaC8H18O3Si
  • Average mass190.312 Da
  • Monoisotopic mass190.102524 Da
  • ChemSpider ID9782825

More details:

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

{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}acetic acid [ACD/IUPAC Name]
{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]- [ACD/Index Name]
Acide {[diméthyl(2-méthyl-2-propanyl)silyl]oxy}acétique [French] [ACD/IUPAC Name]
(t-butyldimethylsilyloxy)acetic acid
[(TERT-BUTYLDIMETHYLSILYL)OXY]ACETIC ACID
105459-05-0 [RN]
2-((tert-Butyldimethylsilyl)oxy)acetic acid
2-(tert-butyldimethylsilyloxy)acetic acid
2-[(tert-butyldimethylsilyl)oxy]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 217.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 50.0±6.0 kJ/mol
    Flash Point: 85.2±22.6 °C
    Index of Refraction: 1.431
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.48
    ACD/LogD (pH 7.4): -1.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 26.1±3.0 dyne/cm
    Molar Volume: 197.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0186  (Modified Grain method)
    Subcooled liquid VP: 0.0338 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):  967.7
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8338e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -4.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5457
   Biowin2 (Non-Linear Model)     :   0.3156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9311  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4462
   Biowin6 (MITI Non-Linear Model):   0.2873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3168
 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):  4.51 Pa (0.0338 mm Hg)
  Log Koa (Koawin est  ): 6.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-007 
       Octanol/air (Koa) model:  8.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-005 
       Mackay model           :  5.33E-005 
       Octanol/air (Koa) model:  6.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5941 E-12 cm3/molecule-sec
      Half-Life =     1.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.63
      Log Koc:  1.619 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      407.3  hours   (16.97 days)
    Half-Life from Model Lake :       4559  hours   (190 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.88  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.71            45.9         1000       
   Water     26.7            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 467 hr

    Click to predict properties on the Chemicalize site


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