ChemSpider 2D Image | 1-(tert-butyldimethylsiloxy)-1,3-butadiene | C10H20OSi

1-(tert-butyldimethylsiloxy)-1,3-butadiene

  • Molecular FormulaC10H20OSi
  • Average mass184.351 Da
  • Monoisotopic mass184.128342 Da
  • ChemSpider ID9085485

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1E)-1,3-Butadien-1-yloxy](dimethyl)(2-methyl-2-propanyl)silan [German] [ACD/IUPAC Name]
[(1E)-1,3-Butadien-1-yloxy](dimethyl)(2-methyl-2-propanyl)silane [ACD/IUPAC Name]
[(1E)-1,3-Butadién-1-yloxy](diméthyl)(2-méthyl-2-propanyl)silane [French] [ACD/IUPAC Name]
1-(tert-butyldimethylsiloxy)-1,3-butadiene
88346-87-6 [RN]
Silane, [(1E)-1,3-butadien-1-yloxy](1,1-dimethylethyl)dimethyl- [ACD/Index Name]
(E)-(Buta-1,3-dien-1-yloxy)(tert-butyl)dimethylsilane
1-(t-butyldimethylsiloxy)-1,3-butadiene
109987-02-2 [RN]
MFCD09909982
More...

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 178.8±8.0 °C at 760 mmHg
    Vapour Pressure: 1.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.8±3.0 kJ/mol
    Flash Point: 51.5±8.3 °C
    Index of Refraction: 1.435
    Molar Refractivity: 58.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 396.19
    ACD/KOC (pH 5.5): 2518.75
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 396.19
    ACD/KOC (pH 7.4): 2518.75
    Polar Surface Area: 9 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 20.9±3.0 dyne/cm
    Molar Volume: 224.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.6
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1079.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  1.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.2088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2643
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2636
 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):  189 Pa (1.42 mm Hg)
  Log Koa (Koawin est  ): 3.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  4.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-007 
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  3.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8010 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 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): 9.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2801
      Log Koc:  3.447 

 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 = 2.631 (BCF = 427.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.318 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.388  hours
    Half-Life from Model Lake :        129  hours   (5.375 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    27.79  percent
    Total to Air:               71.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            2.26         1000       
   Water     45.3            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  23              8.1e+003     0          
     Persistence Time: 172 hr

    Click to predict properties on the Chemicalize site


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