ChemSpider 2D Image | (1R,3aR,7aR)-7a-Methyl-1-{(2R)-6-methyl-6-[(trimethylsilyl)oxy]-2-heptanyl}octahydro-4H-inden-4-one | C21H40O2Si

(1R,3aR,7aR)-7a-Methyl-1-{(2R)-6-methyl-6-[(trimethylsilyl)oxy]-2-heptanyl}octahydro-4H-inden-4-one

  • Molecular FormulaC21H40O2Si
  • Average mass352.627 Da
  • Monoisotopic mass352.279755 Da
  • ChemSpider ID9057972

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3aR,7aR)-7a-Methyl-1-{(2R)-6-methyl-6-[(trimethylsilyl)oxy]-2-heptanyl}octahydro-4H-inden-4-on [German] [ACD/IUPAC Name]
(1R,3aR,7aR)-7a-Methyl-1-{(2R)-6-methyl-6-[(trimethylsilyl)oxy]-2-heptanyl}octahydro-4H-inden-4-one [ACD/IUPAC Name]
(1R,3aR,7aR)-7a-Méthyl-1-{(2R)-6-méthyl-6-[(triméthylsilyl)oxy]-2-heptanyl}octahydro-4H-indén-4-one [French] [ACD/IUPAC Name]
4H-Inden-4-one, 1-[(1R)-1,5-dimethyl-5-[(trimethylsilyl)oxy]hexyl]octahydro-7a-methyl-, (1R,3aR,7aR)- [ACD/Index Name]
(1R,3aR,7aR)-1-[(1R)-1,5-Dimethyl-5-[(trimethylsilyl)oxy]hexyl]octahydro-7a-methyl-4H-inden-4-one
81506-41-4 [RN]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 395.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 160.1±15.9 °C
    Index of Refraction: 1.471
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 18016.07
    ACD/KOC (pH 5.5): 38706.92
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 18016.07
    ACD/KOC (pH 7.4): 38706.92
    Polar Surface Area: 26 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 29.9±3.0 dyne/cm
    Molar Volume: 378.2±3.0 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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-006  (Modified Grain method)
    Subcooled liquid VP: 4.5E-005 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):  0.004856
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.606E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -2.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2186
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9732  (months      )
   Biowin4 (Primary Survey Model) :   3.0099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1400
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3903
 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):  0.006 Pa (4.5E-005 mm Hg)
  Log Koa (Koawin est  ): 9.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  0.000547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.0419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7635 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.57E+005
      Log Koc:  5.196 

 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 = 4.631 (BCF = 4.271e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000148 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.345  hours
    Half-Life from Model Lake :      259.4  hours   (10.81 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0929          9.96         1000       
   Water     1.52            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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