ChemSpider 2D Image | (15alpha,24E)-15-Hydroxy-3-oxolanosta-7,9(11),24-trien-26-oic acid | C30H44O4

(15α,24E)-15-Hydroxy-3-oxolanosta-7,9(11),24-trien-26-oic acid

  • Molecular FormulaC30H44O4
  • Average mass468.668 Da
  • Monoisotopic mass468.323975 Da
  • ChemSpider ID9617608

  • 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

(15α,24E)-15-Hydroxy-3-oxolanosta-7,9(11),24-trien-26-oic acid [ACD/IUPAC Name]
(15α,24E)-15-Hydroxy-3-oxolanosta-7,9(11),24-trien-26-säure [German] [ACD/IUPAC Name]
Acide (15α,24E)-15-hydroxy-3-oxolanosta-7,9(11),24-trién-26-oïque [French] [ACD/IUPAC Name]
Lanosta-7,9(11),24-trien-26-oic acid, 15-hydroxy-3-oxo-, (15α,24E)- [ACD/Index Name]
(E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
862893-75-2 [RN]
Ganoderic acid TR

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 618.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±6.0 kJ/mol
    Flash Point: 341.9±28.0 °C
    Index of Refraction: 1.563
    Molar Refractivity: 135.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 5543.50
    ACD/KOC (pH 5.5): 11131.12
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 95.75
    ACD/KOC (pH 7.4): 192.25
    Polar Surface Area: 75 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 46.6±5.0 dyne/cm
    Molar Volume: 416.0±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-015  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.02081
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10507 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 :   3.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -10.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0269
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8171  (months      )
   Biowin4 (Primary Survey Model) :   3.0506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2539
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9464
 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):  2.15E-010 Pa (1.61E-012 mm Hg)
  Log Koa (Koawin est  ): 17.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+004 
       Octanol/air (Koa) model:  6.24E+004 
   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 = 327.3134 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.528 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.866E+004
      Log Koc:  4.457 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.233E+009  hours   (1.347E+008 days)
    Half-Life from Model Lake : 3.527E+010  hours   (1.47E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.00382         0.359        1000       
   Water     1.83            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

    Click to predict properties on the Chemicalize site


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