ChemSpider 2D Image | (1S,4S,5E,7E,17beta)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-9,10-secogona-5,7-diene | C33H58OSi

(1S,4S,5E,7E,17β)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-9,10-secogona-5,7-diene

  • Molecular FormulaC33H58OSi
  • Average mass498.898 Da
  • Monoisotopic mass498.425690 Da
  • ChemSpider ID9309985

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,4S,5E,7E,17β)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-9,10-secogona-5,7-dien [German] [ACD/IUPAC Name]
(1S,4S,5E,7E,17β)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-9,10-secogona-5,7-diene [ACD/IUPAC Name]
(1S,4S,5E,7E,17β)-17-[(2R,3E,5R)-5,6-Diméthyl-3-heptén-2-yl]-1-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-4-méthyl-9,10-sécogona-5,7-diène [French] [ACD/IUPAC Name]
1H-Indene, 4-[(2E)-2-[(2S,5S)-5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methylcyclohexylidene]ethylidene]octahydro-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-, (1R,3aR,4E,7aR)- [ACD/Index 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: 532.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 289.9±17.3 °C
Index of Refraction: 1.501
Molar Refractivity: 158.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 12.97
ACD/LogD (pH 5.5): 11.91
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.91
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 9 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 537.7±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) =  13.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-007 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):  1.124e-009
       log Kow used: 13.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3405e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.83  (KowWin est)
  Log Kaw used:  2.210  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3261
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8845  (months      )
   Biowin4 (Primary Survey Model) :   2.9745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6076
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8484
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 11.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.7437 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 369.3438 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.289 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.851 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1013.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =  1020.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.629 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.618 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.945E+009
      Log Koc:  9.289 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 13.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.97 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.28  hours
    Half-Life from Model Lake :      212.2  hours   (8.84 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.000269        0.0261       1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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