ChemSpider 2D Image | Trimethyl{[(1aR,2R,3aS,6aS,6bR)-1a,2,5,5,6b-pentamethyldecahydrocyclopropa[e]inden-2-yl]oxy}silane | C18H34OSi

Trimethyl{[(1aR,2R,3aS,6aS,6bR)-1a,2,5,5,6b-pentamethyldecahydrocyclopropa[e]inden-2-yl]oxy}silane

  • Molecular FormulaC18H34OSi
  • Average mass294.547 Da
  • Monoisotopic mass294.237885 Da
  • ChemSpider ID8860599

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Cycloprop[e]indene, decahydro-1a,2,5,5,6b-pentamethyl-2-[(trimethylsilyl)oxy]-, (1aR,2R,3aS,6aS,6bR)- [ACD/Index Name]
Trimethyl{[(1aR,2R,3aS,6aS,6bR)-1a,2,5,5,6b-pentamethyldecahydrocyclopropa[e]inden-2-yl]oxy}silan [German] [ACD/IUPAC Name]
Trimethyl{[(1aR,2R,3aS,6aS,6bR)-1a,2,5,5,6b-pentamethyldecahydrocyclopropa[e]inden-2-yl]oxy}silane [ACD/IUPAC Name]
Triméthyl{[(1aR,2R,3aS,6aS,6bR)-1a,2,5,5,6b-pentaméthyldécahydrocyclopropa[e]indén-2-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: 296.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 131.7±8.9 °C
Index of Refraction: 1.485
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 34002.05
ACD/KOC (pH 5.5): 60986.67
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 34002.05
ACD/KOC (pH 7.4): 60986.67
Polar Surface Area: 9 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 28.6±5.0 dyne/cm
Molar Volume: 313.2±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000998  (Modified Grain method)
    Subcooled liquid VP: 0.00386 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):  0.01132
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  0.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1284
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8090  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2134
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5386
 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):  0.515 Pa (0.00386 mm Hg)
  Log Koa (Koawin est  ): 6.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-006 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00021 
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  8.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8506 E-12 cm3/molecule-sec
      Half-Life =     1.828 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.061E+005
      Log Koc:  5.314 

 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 = 4.667 (BCF = 4.648e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.0733 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.765  hours
    Half-Life from Model Lake :      163.2  hours   (6.799 days)

 Removal In Wastewater Treatment:
    Total removal:              94.48  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    89.86  percent
    Total to Air:                3.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           43.9         1000       
   Water     0.816           4.32e+003    1000       
   Soil      40.7            8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 9.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement