ChemSpider 2D Image | Dimethyl(2-methyl-2-propanyl){[(1S,7aS)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-1-yl]oxy}silane | C18H34OSi

Dimethyl(2-methyl-2-propanyl){[(1S,7aS)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-1-yl]oxy}silane

  • Molecular FormulaC18H34OSi
  • Average mass294.547 Da
  • Monoisotopic mass294.237885 Da
  • ChemSpider ID9143635

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-Indene, 1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2,4,5,6,7,7a-hexahydro-4,4,7a-trimethyl-, (1S,7aS)- [ACD/Index Name]
Dimethyl(2-methyl-2-propanyl){[(1S,7aS)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-1-yl]oxy}silan [German] [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl){[(1S,7aS)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-1-yl]oxy}silane [ACD/IUPAC Name]
Diméthyl(2-méthyl-2-propanyl){[(1S,7aS)-4,4,7a-triméthyl-2,4,5,6,7,7a-hexahydro-1H-indén-1-yl]oxy}silane [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 316.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 145.2±15.0 °C
Index of Refraction: 1.476
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75595.21
ACD/KOC (pH 5.5): 108045.46
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75595.21
ACD/KOC (pH 7.4): 108045.46
Polar Surface Area: 9 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 27.6±5.0 dyne/cm
Molar Volume: 324.1±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000592  (Modified Grain method)
    Subcooled liquid VP: 0.00221 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.008626
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2873 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  0.850  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0555
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9119  (months      )
   Biowin4 (Primary Survey Model) :   2.9624  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3173
 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):  0.295 Pa (0.00221 mm Hg)
  Log Koa (Koawin est  ): 6.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  6.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000368 
       Mackay model           :  0.000814 
       Octanol/air (Koa) model:  4.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6356 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 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): 0.000591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.272E+005
      Log Koc:  5.356 

 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 = 4.478 (BCF = 3.005e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.757  hours
    Half-Life from Model Lake :      163.1  hours   (6.795 days)

 Removal In Wastewater Treatment:
    Total removal:              94.87  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    87.95  percent
    Total to Air:                6.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0246          2.23         1000       
   Water     1.49            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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