ChemSpider 2D Image | 5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-pentanone | C11H24O2Si

5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-pentanone

  • Molecular FormulaC11H24O2Si
  • Average mass216.393 Da
  • Monoisotopic mass216.154556 Da
  • ChemSpider ID8855609

More details:

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

2-Pentanone, 5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]- [ACD/Index Name]
5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-pentanon [German] [ACD/IUPAC Name]
5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-pentanone [ACD/IUPAC Name]
5-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-pentanone [French] [ACD/IUPAC Name]
5-[(tert-Butyldimethylsilyl)oxy]pentan-2-one
86864-59-7 [RN]
MFCD28347977
SS-4875

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

Density: 0.9±0.1 g/cm3
Boiling Point: 245.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 84.8±18.2 °C
Index of Refraction: 1.423
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.30
ACD/KOC (pH 5.5): 1021.57
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.30
ACD/KOC (pH 7.4): 1021.57
Polar Surface Area: 26 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 249.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  78.1
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6305.2 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]:  3.828E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -2.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.856
      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)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.2527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2895
 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):  13.1 Pa (0.0981 mm Hg)
  Log Koa (Koawin est  ): 5.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-007 
       Octanol/air (Koa) model:  1.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.28E-006 
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  1.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5216 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  451.5
      Log Koc:  2.655 

 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 = 1.701 (BCF = 50.26)
       log Kow used: 3.12 (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:               9.00  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.63  percent
    Total to Air:                2.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.62            11.9         1000       
   Water     16.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.502           8.1e+003     0          
     Persistence Time: 965 hr

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