ChemSpider 2D Image | 4-([tert-Butyl(dimethyl)silyl]oxy)-3-methyl-2-butanone | C11H24O2Si

4-([tert-Butyl(dimethyl)silyl]oxy)-3-methyl-2-butanone

  • Molecular FormulaC11H24O2Si
  • Average mass216.393 Da
  • Monoisotopic mass216.154556 Da
  • ChemSpider ID516640

More details:

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

2-Butanone, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3-methyl- [ACD/Index Name]
4-([tert-Butyl(dimethyl)silyl]oxy)-3-methyl-2-butanone
4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-methyl-2-butanon [German] [ACD/IUPAC Name]
4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-methyl-2-butanone [ACD/IUPAC Name]
4-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-3-méthyl-2-butanone [French] [ACD/IUPAC Name]
2-Butanone, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3-methyl-, (3S)- [ACD/Index Name]
308240-90-6 [RN]
3-Methyl-2-butanone, 4-t-butyldimethylsilyloxy-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 233.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 78.9±18.2 °C
Index of Refraction: 1.422
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.88
ACD/KOC (pH 5.5): 1102.22
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.88
ACD/KOC (pH 7.4): 1102.22
Polar Surface Area: 26 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 249.8±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.189  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.25
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.963E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -2.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2553
   Biowin6 (MITI Non-Linear Model):   0.1168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5869
 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):  23.2 Pa (0.174 mm Hg)
  Log Koa (Koawin est  ): 5.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  1.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  1.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7458 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  404.7
      Log Koc:  2.607 

 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 = 1.645 (BCF = 44.12)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.68  hours
    Half-Life from Model Lake :        349  hours   (14.54 days)

 Removal In Wastewater Treatment:
    Total removal:               8.31  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.93  percent
    Total to Air:                2.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.492           8.93         1000       
   Water     17.1            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.437           8.1e+003     0          
     Persistence Time: 952 hr

Click to predict properties on the Chemicalize site


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