ChemSpider 2D Image | Trimethyl[(1E)-2-phenyl-1-buten-1-yl]silane | C13H20Si

Trimethyl[(1E)-2-phenyl-1-buten-1-yl]silane

  • Molecular FormulaC13H20Si
  • Average mass204.383 Da
  • Monoisotopic mass204.133423 Da
  • ChemSpider ID9644617
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzene, [(1E)-1-[(trimethylsilyl)methylene]propyl]- [ACD/Index Name]
Trimethyl[(1E)-2-phenyl-1-buten-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(1E)-2-phenyl-1-buten-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(1E)-2-phényl-1-butén-1-yl]silane [French] [ACD/IUPAC Name]
SILANE, TRIMETHYL(2-PHENYL-1-BUTENYL)-, (E)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 244.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 87.5±12.6 °C
Index of Refraction: 1.489
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2467.44
ACD/KOC (pH 5.5): 9327.52
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2467.44
ACD/KOC (pH 7.4): 9327.52
Polar Surface Area: 0 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 235.5±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0305  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5197
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -0.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.8705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2024
   Biowin6 (MITI Non-Linear Model):   0.0964
 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):  3.95 Pa (0.0296 mm Hg)
  Log Koa (Koawin est  ): 5.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-007 
       Octanol/air (Koa) model:  1.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-005 
       Mackay model           :  6.08E-005 
       Octanol/air (Koa) model:  1.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2832 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 4.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.242E+004
      Log Koc:  4.094 

 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 = 3.720 (BCF = 5254)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.0207 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.499  hours
    Half-Life from Model Lake :      136.2  hours   (5.676 days)

 Removal In Wastewater Treatment:
    Total removal:              94.32  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    77.09  percent
    Total to Air:               16.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           1.18         1000       
   Water     8.4             360          1000       
   Soil      50.5            720          1000       
   Sediment  41              3.24e+003    0          
     Persistence Time: 675 hr




                    

Click to predict properties on the Chemicalize site






Advertisement