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ChemSpider 2D Image | [1-(3,3-Dimethyloxiran-2-ylmethyl)-3,7-dimethylocta-2,6-dienyl]trimethylsilane | C18H34OSi

[1-(3,3-Dimethyloxiran-2-ylmethyl)-3,7-dimethylocta-2,6-dienyl]trimethylsilane

  • Molecular FormulaC18H34OSi
  • Average mass294.547 Da
  • Monoisotopic mass294.237885 Da
  • ChemSpider ID4518266

  • Double-bond stereo - Double-bond stereo

More details:

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

[(3E)-1-(3,3-Dimethyl-2-oxiranyl)-4,8-dimethyl-3,7-nonadien-2-yl](trimethyl)silan [German] [ACD/IUPAC Name]
[(3E)-1-(3,3-Dimethyl-2-oxiranyl)-4,8-dimethyl-3,7-nonadien-2-yl](trimethyl)silane [ACD/IUPAC Name]
[(3E)-1-(3,3-Diméthyl-2-oxiranyl)-4,8-diméthyl-3,7-nonadién-2-yl](triméthyl)silane [French] [ACD/IUPAC Name]
[1-(3,3-Dimethyloxiran-2-ylmethyl)-3,7-dimethylocta-2,6-dienyl]trimethylsilane
Silane, [(2E)-1-[(3,3-dimethyloxiranyl)methyl]-3,7-dimethyl-2,6-octadien-1-yl]trimethyl- [ACD/Index Name]
((2E)-1-[(3,3-Dimethyl-2-oxiranyl)methyl]-3,7-dimethyl-2,6-octadienyl)(trimethyl)silane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 349.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 137.0±25.0 °C
Index of Refraction: 1.460
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 43330.78
ACD/KOC (pH 5.5): 72543.98
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 43330.78
ACD/KOC (pH 7.4): 72543.98
Polar Surface Area: 13 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 341.3±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000702  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  0.003875
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.021E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -0.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0760
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0306
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5875
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 7.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9632 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.431E+004
      Log Koc:  4.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.168E-001  L/mol-sec
  Ka Half-Life at pH 7:     111.916  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.920 (BCF = 8326)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.0155 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.816  hours
    Half-Life from Model Lake :      163.7  hours   (6.822 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00416         0.261        1000       
   Water     1.95            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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