ChemSpider 2D Image | Methyl (2E)-8-[dimethyl(2-methyl-2-propanyl)silyl]-8-oxo-2-octenoate | C15H28O3Si

Methyl (2E)-8-[dimethyl(2-methyl-2-propanyl)silyl]-8-oxo-2-octenoate

  • Molecular FormulaC15H28O3Si
  • Average mass284.466 Da
  • Monoisotopic mass284.180786 Da
  • ChemSpider ID9284008

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-8-[Diméthyl(2-méthyl-2-propanyl)silyl]-8-oxo-2-octénoate de méthyle [French] [ACD/IUPAC Name]
2-Octenoic acid, 8-[(1,1-dimethylethyl)dimethylsilyl]-8-oxo-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-8-[dimethyl(2-methyl-2-propanyl)silyl]-8-oxo-2-octenoate [ACD/IUPAC Name]
Methyl-(2E)-8-[dimethyl(2-methyl-2-propanyl)silyl]-8-oxo-2-octenoat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 349.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 137.3±21.5 °C
Index of Refraction: 1.449
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 942.18
ACD/KOC (pH 5.5): 4682.58
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 942.18
ACD/KOC (pH 7.4): 4682.58
Polar Surface Area: 43 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 306.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000296  (Modified Grain method)
    Subcooled liquid VP: 0.000912 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):  3.192
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.471E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -4.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6024
   Biowin2 (Non-Linear Model)     :   0.7901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4897
   Biowin6 (MITI Non-Linear Model):   0.2789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1532
 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):  0.122 Pa (0.000912 mm Hg)
  Log Koa (Koawin est  ): 8.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-005 
       Octanol/air (Koa) model:  6.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00089 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.00489 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6625 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.3225 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.478 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.098 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  502
      Log Koc:  2.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.614 (BCF = 410.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      508.1  hours   (21.17 days)
    Half-Life from Model Lake :       5685  hours   (236.9 days)

 Removal In Wastewater Treatment:
    Total removal:              45.31  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.81  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           7.56         1000       
   Water     16              900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  7.57            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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