ChemSpider 2D Image | Ganoderic acid S | C30H44O3

Ganoderic acid S

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID10404031
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(24E)-3-Oxolanosta-7,9(11),24-trien-26-oic acid [ACD/IUPAC Name]
(24E)-3-Oxolanosta-7,9(11),24-trien-26-säure [German] [ACD/IUPAC Name]
Acide (24E)-3-oxolanosta-7,9(11),24-trién-26-oïque [French] [ACD/IUPAC Name]
Ganoderic acid S
Lanosta-7,9(11),24-trien-26-oic acid, 3-oxo-, (24E)- [ACD/Index Name]
[104759-35-5]
104759-35-5 [RN]
16929-95-6 [RN]
MFCD11111284

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 321.5±26.6 °C
Index of Refraction: 1.552
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 115562.29
ACD/KOC (pH 5.5): 98012.84
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 1998.46
ACD/KOC (pH 7.4): 1694.97
Polar Surface Area: 54 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 418.2±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-011  (Modified Grain method)
    Subcooled liquid VP: 4.61E-009 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):  0.0003944
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.757E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1242
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6924  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1476
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2386
 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):  6.15E-007 Pa (4.61E-009 mm Hg)
  Log Koa (Koawin est  ): 14.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88 
       Octanol/air (Koa) model:  77.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.5032 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.953 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.661E+005
      Log Koc:  5.753 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+005  hours   (4851 days)
    Half-Life from Model Lake :  1.27E+006  hours   (5.293E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0016          0.362        1000       
   Water     0.755           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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