ChemSpider 2D Image | (3E)-4-([Allyl(dimethyl)silyl]oxy)-3-penten-2-one | C10H18O2Si

(3E)-4-([Allyl(dimethyl)silyl]oxy)-3-penten-2-one

  • Molecular FormulaC10H18O2Si
  • Average mass198.334 Da
  • Monoisotopic mass198.107605 Da
  • ChemSpider ID4523532

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-([Allyl(dimethyl)silyl]oxy)-3-penten-2-one
(3E)-4-{[Allyl(dimethyl)silyl]oxy}-3-penten-2-on [German] [ACD/IUPAC Name]
(3E)-4-{[Allyl(dimethyl)silyl]oxy}-3-penten-2-one [ACD/IUPAC Name]
(3E)-4-{[Allyl(diméthyl)silyl]oxy}-3-pentén-2-one [French] [ACD/IUPAC Name]
3-Penten-2-one, 4-[(dimethyl-2-propen-1-ylsilyl)oxy]-, (3E)- [ACD/Index Name]
3-Penten-2-one, 4-[(dimethyl-2-propenylsilyl)oxy]-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 242.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 83.7±18.2 °C
Index of Refraction: 1.441
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.37
ACD/KOC (pH 5.5): 789.66
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.37
ACD/KOC (pH 7.4): 789.66
Polar Surface Area: 26 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 221.3±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  207.2
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3441.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -2.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.4352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3156
   Biowin6 (MITI Non-Linear Model):   0.1486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1422
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 5.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  3.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  2.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0746 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.271250 E-17 cm3/molecule-sec
      Half-Life =     0.268 Days (at 7E11 mol/cm3)
      Half-Life =      6.439 Hrs
   Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.4
      Log Koc:  2.498 

 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 = 1.404 (BCF = 25.33)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.23  hours
    Half-Life from Model Lake :      229.7  hours   (9.569 days)

 Removal In Wastewater Treatment:
    Total removal:               8.35  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.73  percent
    Total to Air:                4.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           1.76         1000       
   Water     18.2            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.233           8.1e+003     0          
     Persistence Time: 808 hr

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