ChemSpider 2D Image | Ethynyl-tert-butyldimethylsilane | C8H16Si

Ethynyl-tert-butyldimethylsilane

  • Molecular FormulaC8H16Si
  • Average mass140.298 Da
  • Monoisotopic mass140.102127 Da
  • ChemSpider ID2038041

More details:

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

(tert-butyldimethylsilyl)acetylene
86318-61-8 [RN]
Ethinyl(dimethyl)(2-methyl-2-propanyl)silan [German] [ACD/IUPAC Name]
Ethynyl(dimethyl)(2-methyl-2-propanyl)silane [ACD/IUPAC Name]
Éthynyl(diméthyl)(2-méthyl-2-propanyl)silane [French] [ACD/IUPAC Name]
Ethynyl-tert-butyldimethylsilane
MFCD00191877 [MDL number]
Silane, (1,1-dimethylethyl)ethynyldimethyl- [ACD/Index Name]
tert-Butyl(ethynyl)dimethylsilane
(t-butyldimethylsilyl)acetylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19912_FLUKA [DBID]
399264_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 130.1±9.0 °C at 760 mmHg
Vapour Pressure: 12.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 20.1±11.3 °C
Index of Refraction: 1.420
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 446.42
ACD/KOC (pH 5.5): 2743.40
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 446.42
ACD/KOC (pH 7.4): 2743.40
Polar Surface Area: 0 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 180.1±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  47.45
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  0.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4968
   Biowin2 (Non-Linear Model)     :   0.3303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3644
   Biowin6 (MITI Non-Linear Model):   0.2634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1040
 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):  3.97E+003 Pa (29.8 mm Hg)
  Log Koa (Koawin est  ): 3.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-010 
       Octanol/air (Koa) model:  4.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-008 
       Mackay model           :  6.04E-008 
       Octanol/air (Koa) model:  3.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8010 E-12 cm3/molecule-sec
      Half-Life =     1.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.453 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  446.4
      Log Koc:  2.650 

 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 = 2.226 (BCF = 168.4)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.0935 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.216  hours
    Half-Life from Model Lake :      112.6  hours   (4.691 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.56  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    12.44  percent
    Total to Air:               85.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16              32.8         1000       
   Water     46.3            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  6.83            8.1e+003     0          
     Persistence Time: 169 hr

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