ChemSpider 2D Image | Trimethyl[(4E)-5-phenyl-4-hexen-1-yn-1-yl]silane | C15H20Si

Trimethyl[(4E)-5-phenyl-4-hexen-1-yn-1-yl]silane

  • Molecular FormulaC15H20Si
  • Average mass228.405 Da
  • Monoisotopic mass228.133423 Da
  • ChemSpider ID9633681
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzene, [(1E)-1-methyl-5-(trimethylsilyl)-1-penten-4-yn-1-yl]- [ACD/Index Name]
Trimethyl[(4E)-5-phenyl-4-hexen-1-in-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(4E)-5-phenyl-4-hexen-1-yn-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(4E)-5-phényl-4-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: 286.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 111.7±16.7 °C
Index of Refraction: 1.510
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4457.81
ACD/KOC (pH 5.5): 14244.08
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4457.81
ACD/KOC (pH 7.4): 14244.08
Polar Surface Area: 0 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 251.8±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.001  (Modified Grain method)
    Subcooled liquid VP: 0.00291 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):  0.2298
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -0.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7669
   Biowin2 (Non-Linear Model)     :   0.8270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7164  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1310
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2113
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (Koawin est  ): 7.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  2.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.0002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2520 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.727997 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.032E+004
      Log Koc:  4.605 

 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 = 3.926 (BCF = 8432)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.00246 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.902  hours
    Half-Life from Model Lake :      147.5  hours   (6.145 days)

 Removal In Wastewater Treatment:
    Total removal:              92.53  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.01  percent
    Total to Air:                1.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00843         0.272        1000       
   Water     3.56            900          1000       
   Soil      43.3            1.8e+003     1000       
   Sediment  53.1            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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