ChemSpider 2D Image | Trimethyl[(3E)-6-phenyl-3-hexen-1-yn-1-yl]silane | C15H20Si


  • Molecular FormulaC15H20Si
  • Average mass228.405 Da
  • Monoisotopic mass228.133423 Da
  • ChemSpider ID8927176
  • Double-bond stereo - Double-bond stereo

More details:

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

Benzene, [(3E)-6-(trimethylsilyl)-3-hexen-5-yn-1-yl]- [ACD/Index Name]
Trimethyl[(3E)-6-phenyl-3-hexen-1-in-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(3E)-6-phenyl-3-hexen-1-yn-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(3E)-6-phényl-3-hexén-1-yn-1-yl]silane [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 307.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 136.1±14.9 °C
Index of Refraction: 1.511
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5200.15
ACD/KOC (pH 5.5): 15904.38
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5200.15
ACD/KOC (pH 7.4): 15904.38
Polar Surface Area: 0 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 250.5±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0007  (Modified Grain method)
    Subcooled liquid VP: 0.00234 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):  0.2566
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.199E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -0.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0956
 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):  0.312 Pa (0.00234 mm Hg)
  Log Koa (Koawin est  ): 6.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-006 
       Octanol/air (Koa) model:  9.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000347 
       Mackay model           :  0.000769 
       Octanol/air (Koa) model:  7.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8615 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 113.7415 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.236 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.128 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.498E+004
      Log Koc:  4.653 

 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 = 3.883 (BCF = 7632)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.0054 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.706  hours
    Half-Life from Model Lake :      145.3  hours   (6.056 days)

 Removal In Wastewater Treatment:
    Total removal:              92.72  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    87.92  percent
    Total to Air:                4.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0762          2.35         1000       
   Water     3.72            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  51              8.1e+003     0          
     Persistence Time: 1.9e+003 hr


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