ChemSpider 2D Image | 1,1-Dimethyl-2-methylenesiletane | C6H12Si

1,1-Dimethyl-2-methylenesiletane

  • Molecular FormulaC6H12Si
  • Average mass112.245 Da
  • Monoisotopic mass112.070824 Da
  • ChemSpider ID10300994

More details:

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

1,1-Dimethyl-2-methylenesiletane [ACD/IUPAC Name]
1,1-Diméthyl-2-méthylènesilétane [French] [ACD/IUPAC Name]
1,1-Dimethyl-2-methylensiletan [German] [ACD/IUPAC Name]
Silacyclobutane, 1,1-dimethyl-2-methylene- [ACD/Index Name]
1,1-Dimethyl-2-methylidenesiletane
94426-42-3 [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: 130.8±8.0 °C at 760 mmHg
Vapour Pressure: 11.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 17.8±12.0 °C
Index of Refraction: 1.430
Molar Refractivity: 36.1±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: 14.3±0.5 10-24cm3
Surface Tension: 17.7±5.0 dyne/cm
Molar Volume: 139.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  61.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  185  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  107.9
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9511  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.4636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2899
 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):  2.43E+004 Pa (182 mm Hg)
  Log Koa (Koawin est  ): 2.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-010 
       Octanol/air (Koa) model:  1.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-009 
       Mackay model           :  9.89E-009 
       Octanol/air (Koa) model:  1.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3747 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.451 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 7.18E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.5
      Log Koc:  2.287 

 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 = 2.001 (BCF = 100.3)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.154 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.085  hours
    Half-Life from Model Lake :      100.7  hours   (4.195 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.43  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.12  percent
    Total to Air:               91.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.21            4.07         1000       
   Water     71.8            360          1000       
   Soil      19.7            720          1000       
   Sediment  3.25            3.24e+003    0          
     Persistence Time: 85.6 hr

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