ChemSpider 2D Image | Ganoderiol F | C30H46O3

Ganoderiol F

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID413674

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

114567-47-4 [RN]
26,27-Dihydroxylanosta-7,9(11),24-trien-3-on [German] [ACD/IUPAC Name]
26,27-Dihydroxylanosta-7,9(11),24-trien-3-one [ACD/IUPAC Name]
26,27-Dihydroxylanosta-7,9(11),24-trién-3-one [French] [ACD/IUPAC Name]
Ganoderiol F
Lanosta-7,9(11),24-trien-3-one, 26,27-dihydroxy- [ACD/Index Name]
(5R,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
[114567-47-4] [RN]
Gaderiol F
MFCD17214920

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

AIDS070765 [DBID]
AIDS-070765 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 598.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 102.2±6.0 kJ/mol
    Flash Point: 329.7±26.6 °C
    Index of Refraction: 1.558
    Molar Refractivity: 135.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.48
    ACD/LogD (pH 5.5): 6.41
    ACD/BCF (pH 5.5): 43750.41
    ACD/KOC (pH 5.5): 73046.24
    ACD/LogD (pH 7.4): 6.41
    ACD/BCF (pH 7.4): 43750.41
    ACD/KOC (pH 7.4): 73046.24
    Polar Surface Area: 58 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 44.9±5.0 dyne/cm
    Molar Volume: 418.6±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.95E-012 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):  0.001935
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.339E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -6.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1196
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6433  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0283
 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):  2.6E-010 Pa (1.95E-012 mm Hg)
  Log Koa (Koawin est  ): 13.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+004 
       Octanol/air (Koa) model:  9.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.1502 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.047 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    77.222504 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.370 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.576E+004
      Log Koc:  4.553 

 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 = 4.581 (BCF = 3.808e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.601E+005  hours   (1.084E+004 days)
    Half-Life from Model Lake : 2.838E+006  hours   (1.182E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00107         0.232        1000       
   Water     0.884           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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