ChemSpider 2D Image | (1E)-1,3-Butadien-1-yl(trimethyl)silane | C7H14Si

(1E)-1,3-Butadien-1-yl(trimethyl)silane

  • Molecular FormulaC7H14Si
  • Average mass126.272 Da
  • Monoisotopic mass126.086479 Da
  • ChemSpider ID10725513

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1,3-Butadien-1-yl(trimethyl)silan [German] [ACD/IUPAC Name]
(1E)-1,3-Butadien-1-yl(trimethyl)silane [ACD/IUPAC Name]
(1E)-1,3-Butadién-1-yl(triméthyl)silane [French] [ACD/IUPAC Name]
Silane, (1E)-1,3-butadien-1-yltrimethyl- [ACD/Index Name]
(1E)-1,3-butadien-1-yltrimethyl-silane
(E)-1-trimethylsilyl-1,3-butadiene
71504-26-2 [RN]
MFCD17013489

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

    Density: 0.7±0.0 g/cm3
    Boiling Point: 115.3±0.0 °C at 760 mmHg
    Vapour Pressure: 22.7±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 33.9±0.0 kJ/mol
    Flash Point: 8.4±0.0 °C
    Index of Refraction: 1.424
    Molar Refractivity: 43.0±0.0 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.31
    ACD/KOC (pH 5.5): 371.35
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.31
    ACD/KOC (pH 7.4): 371.35
    Polar Surface Area: 0 Å2
    Polarizability: 17.0±0.0 10-24cm3
    Surface Tension: 17.8±0.0 dyne/cm
    Molar Volume: 168.5±0.0 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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  101.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.92
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  1.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.7713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9201  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3687
   Biowin6 (MITI Non-Linear Model):   0.2852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2298
 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):  4.49E+003 Pa (33.7 mm Hg)
  Log Koa (Koawin est  ): 2.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-010 
       Octanol/air (Koa) model:  1.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-008 
       Mackay model           :  5.34E-008 
       Octanol/air (Koa) model:  1.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4488 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 3.88E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.7
      Log Koc:  2.517 

 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 = 2.257 (BCF = 180.8)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.281 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.149  hours
    Half-Life from Model Lake :      106.8  hours   (4.448 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.18  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    13.16  percent
    Total to Air:               85.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            2.27         1000       
   Water     69.1            360          1000       
   Soil      21.8            720          1000       
   Sediment  6.23            3.24e+003    0          
     Persistence Time: 88.9 hr

    Click to predict properties on the Chemicalize site


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