ChemSpider 2D Image | 2-{[Dimethyl(2-methyl-2-propanyl)silyl]ethynyl}-6-hydroxy-4H-pyran-4-one | C13H18O3Si

2-{[Dimethyl(2-methyl-2-propanyl)silyl]ethynyl}-6-hydroxy-4H-pyran-4-one

  • Molecular FormulaC13H18O3Si
  • Average mass250.366 Da
  • Monoisotopic mass250.102524 Da
  • ChemSpider ID9656920

More details:

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

2-{[Dimethyl(2-methyl-2-propanyl)silyl]ethinyl}-6-hydroxy-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-{[Dimethyl(2-methyl-2-propanyl)silyl]ethynyl}-6-hydroxy-4H-pyran-4-one [ACD/IUPAC Name]
2-{[Diméthyl(2-méthyl-2-propanyl)silyl]éthynyl}-6-hydroxy-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-[2-[(1,1-dimethylethyl)dimethylsilyl]ethynyl]-6-hydroxy- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.1±6.0 kJ/mol
Flash Point: 161.6±27.9 °C
Index of Refraction: 1.516
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 12.89
ACD/KOC (pH 5.5): 109.84
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.89
Polar Surface Area: 47 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 35.8±5.0 dyne/cm
Molar Volume: 231.0±5.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-007  (Modified Grain method)
    Subcooled liquid VP: 2.92E-006 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):  90.31
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7528 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.156E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2626
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3297
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5594
 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):  0.000389 Pa (2.92E-006 mm Hg)
  Log Koa (Koawin est  ): 10.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00771 
       Octanol/air (Koa) model:  0.00341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8455 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.353000 E-17 cm3/molecule-sec
      Half-Life =     3.246 Days (at 7E11 mol/cm3)
      Half-Life =     77.915 Hrs
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.478 (BCF = 30.09)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.785E+005  hours   (3.244E+004 days)
    Half-Life from Model Lake : 8.493E+006  hours   (3.539E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0111          2.64         1000       
   Water     14.2            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.224           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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