ChemSpider 2D Image | Silole, 1,1,3,4-tetramethyl- | C8H14Si

Silole, 1,1,3,4-tetramethyl-

  • Molecular FormulaC8H14Si
  • Average mass138.282 Da
  • Monoisotopic mass138.086472 Da
  • ChemSpider ID127926

More details:

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

1,1,3,4-Tetramethyl-1H-silol [German] [ACD/IUPAC Name]
1,1,3,4-Tetramethyl-1H-silole [ACD/IUPAC Name]
1,1,3,4-Tétraméthyl-1H-silole [French] [ACD/IUPAC Name]
Silacyclopenta-2,4-diene, 1,1,3,4-tetramethyl- [ACD/Index Name]
Silole, 1,1,3,4-tetramethyl-
82763-95-9 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 153.3±13.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 31.6±13.4 °C
Index of Refraction: 1.462
Molar Refractivity: 45.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 20.4±5.0 dyne/cm
Molar Volume: 164.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.86
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  1.051  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.199
      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):  1.88E+003 Pa (14.1 mm Hg)
  Log Koa (Koawin est  ): 3.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-009 
       Octanol/air (Koa) model:  3.88E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-008 
       Mackay model           :  1.28E-007 
       Octanol/air (Koa) model:  3.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.5712 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.555 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 9.26E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570.9
      Log Koc:  2.757 

 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 = 2.575 (BCF = 375.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.275 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.202  hours
    Half-Life from Model Lake :      111.7  hours   (4.655 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    25.09  percent
    Total to Air:               74.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.406           0.443        1000       
   Water     50.6            360          1000       
   Soil      37.8            720          1000       
   Sediment  11.1            3.24e+003    0          
     Persistence Time: 121 hr

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