ChemSpider 2D Image | Dimethyl(4-pentyn-1-yl)[(E)-2-phenylvinyl]silane | C15H20Si


  • Molecular FormulaC15H20Si
  • Average mass228.405 Da
  • Monoisotopic mass228.133423 Da
  • ChemSpider ID9531569
  • Double-bond stereo - Double-bond stereo

More details:

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

Benzene, [(E)-2-(dimethyl-4-pentyn-1-ylsilyl)ethenyl]- [ACD/Index Name]
Dimethyl(4-pentin-1-yl)[(E)-2-phenylvinyl]silan [German] [ACD/IUPAC Name]
Dimethyl(4-pentyn-1-yl)[(E)-2-phenylvinyl]silane [ACD/IUPAC Name]
Diméthyl(4-pentyn-1-yl)[(E)-2-phénylvinyl]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: 294.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 117.5±19.0 °C
Index of Refraction: 1.527
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2607.72
ACD/KOC (pH 5.5): 9704.10
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2607.72
ACD/KOC (pH 7.4): 9704.10
Polar Surface Area: 0 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 249.0±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00152  (Modified Grain method)
    Subcooled liquid VP: 0.00315 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):  0.2866
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -0.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.705
      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)    :   0.2352
   Biowin6 (MITI Non-Linear Model):   0.1107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3489
 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):  0.42 Pa (0.00315 mm Hg)
  Log Koa (Koawin est  ): 6.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-006 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000258 
       Mackay model           :  0.000571 
       Octanol/air (Koa) model:  9.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3579 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.9579 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.851 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.053000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.088 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.078 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.844E+004
      Log Koc:  4.685 

 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 = 3.839 (BCF = 6908)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00383 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.773  hours
    Half-Life from Model Lake :      146.1  hours   (6.086 days)

 Removal In Wastewater Treatment:
    Total removal:              92.34  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    88.27  percent
    Total to Air:                3.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           3.24         1000       
   Water     3.88            900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  49.4            8.1e+003     0          
     Persistence Time: 1.85e+003 hr


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