ChemSpider 2D Image | [(1E,3S)-3-Methyl-1-octen-1-yl](2-methyl-2-propanyl)diphenylsilane | C25H36Si

[(1E,3S)-3-Methyl-1-octen-1-yl](2-methyl-2-propanyl)diphenylsilane

  • Molecular FormulaC25H36Si
  • Average mass364.639 Da
  • Monoisotopic mass364.258636 Da
  • ChemSpider ID17231299

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(1E,3S)-3-Methyl-1-octen-1-yl](2-methyl-2-propanyl)diphenylsilan [German] [ACD/IUPAC Name]
[(1E,3S)-3-Methyl-1-octen-1-yl](2-methyl-2-propanyl)diphenylsilane [ACD/IUPAC Name]
[(1E,3S)-3-Méthyl-1-octén-1-yl](2-méthyl-2-propanyl)diphénylsilane [French] [ACD/IUPAC Name]
Benzene, 1,1'-[(1,1-dimethylethyl)[(1E,3S)-3-methyl-1-octen-1-yl]silylene]bis- [ACD/Index 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: 426.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.5±14.8 °C
Index of Refraction: 1.526
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 10.03
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2734009.50
ACD/LogD (pH 7.4): 9.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2734009.50
Polar Surface Area: 0 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 33.1±5.0 dyne/cm
Molar Volume: 392.1±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) =  10.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-007  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  5.094e-006
       log Kow used: 10.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0679e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.53  (KowWin est)
  Log Kaw used:  -0.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7546
   Biowin2 (Non-Linear Model)     :   0.8248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9406
 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):  0.000783 Pa (5.87E-006 mm Hg)
  Log Koa (Koawin est  ): 10.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9103 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.5103 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.678 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): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.677E+007
      Log Koc:  7.225 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.0169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.015  hours
    Half-Life from Model Lake :      182.1  hours   (7.587 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0499          3.46         1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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