ChemSpider 2D Image | {[2-(3,3-Dimethyl-1-butyn-1-yl)-1,3-cyclobutadien-1-yl]ethynyl}(trimethyl)silane | C15H20Si


  • Molecular FormulaC15H20Si
  • Average mass228.405 Da
  • Monoisotopic mass228.133423 Da
  • ChemSpider ID9958230

More details:

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

{[2-(3,3-Dimethyl-1-butin-1-yl)-1,3-cyclobutadien-1-yl]ethinyl}(trimethyl)silan [German] [ACD/IUPAC Name]
{[2-(3,3-Dimethyl-1-butyn-1-yl)-1,3-cyclobutadien-1-yl]ethynyl}(trimethyl)silane [ACD/IUPAC Name]
{[2-(3,3-Diméthyl-1-butyn-1-yl)-1,3-cyclobutadién-1-yl]éthynyl}(triméthyl)silane [French] [ACD/IUPAC Name]
1,3-Cyclobutadiene, 1-(3,3-dimethyl-1-butyn-1-yl)-2-[2-(trimethylsilyl)ethynyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 267.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 104.2±16.9 °C
Index of Refraction: 1.510
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9215.18
ACD/KOC (pH 5.5): 23954.20
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9215.18
ACD/KOC (pH 7.4): 23954.20
Polar Surface Area: 0 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 30.8±5.0 dyne/cm
Molar Volume: 246.2±5.0 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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00147  (Modified Grain method)
    Subcooled liquid VP: 0.00617 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):  0.1741
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -0.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4549
   Biowin2 (Non-Linear Model)     :   0.1237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1151
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1226
 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):  0.823 Pa (0.00617 mm Hg)
  Log Koa (Koawin est  ): 6.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-006 
       Octanol/air (Koa) model:  8.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  6.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.3171 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.138 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.816000 E-17 cm3/molecule-sec
      Half-Life =     1.404 Days (at 7E11 mol/cm3)
      Half-Life =     33.706 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.74E+004
      Log Koc:  4.438 

 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 = 4.035 (BCF = 1.083e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00995 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.631  hours
    Half-Life from Model Lake :      144.5  hours   (6.022 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    88.17  percent
    Total to Air:                4.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0194          0.69         1000       
   Water     3.18            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  56.6            8.1e+003     0          
     Persistence Time: 2.14e+003 hr


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