ChemSpider 2D Image | 1-Butyne, 3,3-dimethyl-1-trimethylsilyl- | C9H18Si

1-Butyne, 3,3-dimethyl-1-trimethylsilyl-

  • Molecular FormulaC9H18Si
  • Average mass154.325 Da
  • Monoisotopic mass154.117783 Da
  • ChemSpider ID123288

More details:

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

(3,3-Dimethyl-1-butin-1-yl)(trimethyl)silan [German] [ACD/IUPAC Name]
(3,3-Dimethyl-1-butyn-1-yl)(trimethyl)silane [ACD/IUPAC Name]
(3,3-Diméthyl-1-butyn-1-yl)(triméthyl)silane [French] [ACD/IUPAC Name]
(3,3-Dimethyl-1-butyn-1-yl)trimethylsilane
(3,3-Dimethyl-1-butynyl)(trimethyl)silane
(3,3-Dimethylbut-1-yn-1-yl)(trimethyl)silane
14630-42-3 [RN]
1-Butyne, 3,3-dimethyl-1-trimethylsilyl-
Silane, (3,3-dimethyl-1-butyn-1-yl)trimethyl- [ACD/Index Name]
Silane, (3,3-dimethyl-1-butynyl)trimethyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 129.7±0.0 °C at 760 mmHg
Vapour Pressure: 12.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±3.0 kJ/mol
Flash Point: 12.2±0.0 °C
Index of Refraction: 1.428
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 884.20
ACD/KOC (pH 5.5): 4474.47
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 884.20
ACD/KOC (pH 7.4): 4474.47
Polar Surface Area: 0 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 21.5±3.0 dyne/cm
Molar Volume: 196.2±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.06
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  0.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4901
   Biowin2 (Non-Linear Model)     :   0.2878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3231
   Biowin6 (MITI Non-Linear Model):   0.1956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0244
 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):  939 Pa (7.04 mm Hg)
  Log Koa (Koawin est  ): 3.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-009 
       Octanol/air (Koa) model:  2.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-007 
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  1.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9506 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.592 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): 1.86E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 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 = 2.648 (BCF = 444.3)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.0626 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.279  hours
    Half-Life from Model Lake :      118.1  hours   (4.922 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.96  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    29.37  percent
    Total to Air:               67.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            9.18         1000       
   Water     22.6            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  12              8.1e+003     0          
     Persistence Time: 345 hr

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