ChemSpider 2D Image | Trimethyl[(4E)-5-phenyl-1,2,4-hexatrien-3-yl]silane | C15H20Si

Trimethyl[(4E)-5-phenyl-1,2,4-hexatrien-3-yl]silane

  • Molecular FormulaC15H20Si
  • Average mass228.405 Da
  • Monoisotopic mass228.133423 Da
  • ChemSpider ID9633682
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzene, [(1E)-1-methyl-3-(trimethylsilyl)-1,3,4-pentatrien-1-yl]- [ACD/Index Name]
Trimethyl[(4E)-5-phenyl-1,2,4-hexatrien-3-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(4E)-5-phenyl-1,2,4-hexatrien-3-yl]silane [ACD/IUPAC Name]
Triméthyl[(4E)-5-phényl-1,2,4-hexatrién-3-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: 296.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 118.8±12.6 °C
Index of Refraction: 1.498
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2173.14
ACD/KOC (pH 5.5): 8516.94
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2173.14
ACD/KOC (pH 7.4): 8516.94
Polar Surface Area: 0 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 19.7±3.0 dyne/cm
Molar Volume: 262.1±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00627  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0814
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -0.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.634
      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)    :   0.0939
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0383
 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):  0.873 Pa (0.00655 mm Hg)
  Log Koa (Koawin est  ): 6.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-006 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  8.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.8180 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.729 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.379997 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.633 Min
   Fraction sorbed to airborne particulates (phi): 0.000199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.613E+004
      Log Koc:  4.208 

 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 = 4.332 (BCF = 2.149e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0197 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.587  hours
    Half-Life from Model Lake :        144  hours   (6.002 days)

 Removal In Wastewater Treatment:
    Total removal:              94.10  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    89.56  percent
    Total to Air:                3.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00587         0.273        1000       
   Water     2.49            900          1000       
   Soil      33.6            1.8e+003     1000       
   Sediment  63.9            8.1e+003     0          
     Persistence Time: 2.56e+003 hr




                    

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