ChemSpider 2D Image | Ganodermanontriol | C30H48O4

Ganodermanontriol

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID19970448
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(24S,25R)-24,25,26-Trihydroxylanosta-7,9(11)-dien-3-on [German] [ACD/IUPAC Name]
(24S,25R)-24,25,26-Trihydroxylanosta-7,9(11)-dien-3-one [ACD/IUPAC Name]
(24S,25R)-24,25,26-Trihydroxylanosta-7,9(11)-dién-3-one [French] [ACD/IUPAC Name]
Ganodermanontriol [Wiki]
Lanosta-7,9(11)-dien-3-one, 24,25,26-trihydroxy-, (24S,25R)- [ACD/Index Name]
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
106518-63-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 623.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.8±6.0 kJ/mol
Flash Point: 344.7±28.0 °C
Index of Refraction: 1.559
Molar Refractivity: 136.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5863.21
ACD/KOC (pH 5.5): 17330.99
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5863.21
ACD/KOC (pH 7.4): 17330.99
Polar Surface Area: 78 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 423.7±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-015  (Modified Grain method)
    Subcooled liquid VP: 2.26E-013 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):  0.008667
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.144 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.751E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -8.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0729
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6352  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5604
 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):  3.01E-011 Pa (2.26E-013 mm Hg)
  Log Koa (Koawin est  ): 14.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+004 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.7919 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.934 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  4.546E+004
      Log Koc:  4.658 

 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 = 3.891 (BCF = 7773)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.532E+006  hours   (3.138E+005 days)
    Half-Life from Model Lake : 8.217E+007  hours   (3.424E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00211         0.392        1000       
   Water     1.67            4.32e+003    1000       
   Soil      48.2            8.64e+003    1000       
   Sediment  50.1            3.89e+004    0          
     Persistence Time: 8.74e+003 hr




                    

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