ChemSpider 2D Image | (2-Methyl-2-propanyl)(diphenyl){[(1S,2R,3S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-2-yl]oxy}silane | C26H36OSi

(2-Methyl-2-propanyl)(diphenyl){[(1S,2R,3S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-2-yl]oxy}silane

  • Molecular FormulaC26H36OSi
  • Average mass392.649 Da
  • Monoisotopic mass392.253540 Da
  • ChemSpider ID9265623
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2-Methyl-2-propanyl)(diphenyl){[(1S,2R,3S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-2-yl]oxy}silan [German] [ACD/IUPAC Name]
(2-Methyl-2-propanyl)(diphenyl){[(1S,2R,3S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-2-yl]oxy}silane [ACD/IUPAC Name]
(2-Méthyl-2-propanyl)(diphényl){[(1S,2R,3S,6R)-3,7,7-triméthylbicyclo[4.1.0]hept-2-yl]oxy}silane [French] [ACD/IUPAC Name]
Bicyclo[4.1.0]heptane, 2-[[(1,1-dimethylethyl)diphenylsilyl]oxy]-3,7,7-trimethyl-, (1S,2R,3S,6R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 430.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 221.3±11.4 °C
Index of Refraction: 1.549
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.79
ACD/LogD (pH 5.5): 9.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1875535.00
ACD/LogD (pH 7.4): 9.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1875535.00
Polar Surface Area: 9 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 36.0±5.0 dyne/cm
Molar Volume: 385.6±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) =  9.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 2.4E-006 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):  3.024e-005
       log Kow used: 9.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.43  (KowWin est)
  Log Kaw used:  -1.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4489
   Biowin2 (Non-Linear Model)     :   0.0820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9512  (months      )
   Biowin4 (Primary Survey Model) :   2.9841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1469
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9100
 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):  0.00032 Pa (2.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00937 
       Octanol/air (Koa) model:  0.0452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.253 
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7126 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.35E+007
      Log Koc:  7.638 

 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 = 1.485 (BCF = 30.53)
       log Kow used: 9.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000358 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.263  hours
    Half-Life from Model Lake :      223.6  hours   (9.315 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0715          8.94         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.83e+003 hr




                    

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