ChemSpider 2D Image | ganodesterone | C28H40O2

ganodesterone

  • Molecular FormulaC28H40O2
  • Average mass408.616 Da
  • Monoisotopic mass408.302826 Da
  • ChemSpider ID9352391
  • 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

(22E)-Ergosta-4,7,22-trien-3,6-dion [German] [ACD/IUPAC Name]
(22E)-Ergosta-4,7,22-triene-3,6-dione [ACD/IUPAC Name]
(22E)-Ergosta-4,7,22-triène-3,6-dione [French] [ACD/IUPAC Name]
19698-66-9 [RN]
Ergosta-4,7,22-triene-3,6-dione, (22E)- [ACD/Index Name]
ganodesterone
Ganodosterone
(22e,24r)-ergosta-4,7,22-trien-3,6-dione
  • Miscellaneous
    • Chemical Class:

      An ergostanoid that is (22<stereo>E</stereo>)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, <ital>Xylaria</ital> species. ChEBI CHEBI:68082
      An ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68082

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

Density: 1.0±0.1 g/cm3
Boiling Point: 527.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 194.2±27.1 °C
Index of Refraction: 1.543
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 109009.69
ACD/KOC (pH 5.5): 140409.38
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 109009.69
ACD/KOC (pH 7.4): 140409.38
Polar Surface Area: 34 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 389.8±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) =  8.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.0001225
       log Kow used: 8.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001668 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.60  (KowWin est)
  Log Kaw used:  -5.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1988
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8270  (months      )
   Biowin4 (Primary Survey Model) :   2.9069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1019
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4870
 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):  4.79E-005 Pa (3.59E-007 mm Hg)
  Log Koa (Koawin est  ): 13.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4515 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 147.0515 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.920 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.873 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.568748 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.568748 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.337 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.998 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.092E+005
      Log Koc:  5.612 

 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 = 2.618 (BCF = 415.1)
       log Kow used: 8.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9703  hours   (404.3 days)
    Half-Life from Model Lake :  1.06E+005  hours   (4418 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00757         0.775        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr




                    

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