ChemSpider 2D Image | Trimethyl[(3Z)-3-penten-1-yn-1-yl]silane | C8H14Si

Trimethyl[(3Z)-3-penten-1-yn-1-yl]silane

  • Molecular FormulaC8H14Si
  • Average mass138.282 Da
  • Monoisotopic mass138.086472 Da
  • ChemSpider ID9484516

  • Double-bond stereo - Double-bond stereo

More details:

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

Silane, trimethyl-(3Z)-3-penten-1-yn-1-yl- [ACD/Index Name]
Trimethyl[(3Z)-3-penten-1-in-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(3Z)-3-penten-1-yn-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(3Z)-3-pentén-1-yn-1-yl]silane [French] [ACD/IUPAC Name]
TRIMETHYL((3Z)-PENT-3-EN-1-YN-1-YL)SILANE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 144.0±7.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 33.2±10.7 °C
Index of Refraction: 1.443
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 416.83
ACD/KOC (pH 5.5): 2611.97
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 416.83
ACD/KOC (pH 7.4): 2611.97
Polar Surface Area: 0 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 173.2±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.13
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  0.314  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3148
   Biowin6 (MITI Non-Linear Model):   0.2089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3707
 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):  681 Pa (5.11 mm Hg)
  Log Koa (Koawin est  ): 3.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-009 
       Octanol/air (Koa) model:  6.7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-007 
       Mackay model           :  3.52E-007 
       Octanol/air (Koa) model:  5.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8548 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 106.7348 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.203 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.3
      Log Koc:  2.783 

 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 = 2.190 (BCF = 154.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.0504 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.214  hours
    Half-Life from Model Lake :      111.8  hours   (4.66 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.55  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    11.57  percent
    Total to Air:               83.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.86            2.51         1000       
   Water     43.7            360          1000       
   Soil      51.1            720          1000       
   Sediment  3.26            3.24e+003    0          
     Persistence Time: 141 hr

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