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Search term: RHNWRQKXTGXIPM (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (3beta)-3,24-Dihydroxy-15-oxooleana-11,13(18)-dien-30-oic acid | C30H44O5

(3β)-3,24-Dihydroxy-15-oxooleana-11,13(18)-dien-30-oic acid

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID2340547
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β)-3,24-Dihydroxy-15-oxooleana-11,13(18)-dien-30-oic acid [ACD/IUPAC Name]
(3β)-3,24-Dihydroxy-15-oxooleana-11,13(18)-dien-30-säure [German] [ACD/IUPAC Name]
Acide (3β)-3,24-dihydroxy-15-oxooléana-11,13(18)-dién-30-oïque [French] [ACD/IUPAC Name]
Oleana-11,13(18)-dien-30-oic acid, 3,24-dihydroxy-15-oxo-, (3β)- [ACD/Index Name]
(2S,4AR,6AS,6BR,8AR,9S,10S,12AS,12BR)-10-HYDROXY-9-(HYDROXYMETHYL)-2,4A,6A,6B,9,12A-HEXAMETHYL-6-OXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B-OCTADECAHYDROPICENE-2-CARBOXYLIC ACID
(2S,4AR,6AS,6BR,8AR,9S,10S,12AS,12BR)-10-HYDROXY-9-(HYDROXYMETHYL)-2,4A,6A,6B,9,12A-HEXAMETHYL-6-OXO-3,4,5,7,8,8A,10,11,12,12B-DECAHYDRO-1H-PICENE-2-CARBOXYLIC ACID
139163-14-7 [RN]
GLNSF
Glyyunnansapogenin F
Oleana-11,13(18)-dien-29-oic acid, 3,23-dihydroxy-15-oxo-, (3β,4β,20β)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 635.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.6±6.0 kJ/mol
Flash Point: 352.0±28.0 °C
Index of Refraction: 1.587
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 773.65
ACD/KOC (pH 5.5): 2128.56
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 12.16
ACD/KOC (pH 7.4): 33.45
Polar Surface Area: 95 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 401.5±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-017  (Modified Grain method)
    Subcooled liquid VP: 2.39E-014 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):  0.0479
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.135E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1898
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5565
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5491
 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):  3.19E-012 Pa (2.39E-014 mm Hg)
  Log Koa (Koawin est  ): 17.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+005 
       Octanol/air (Koa) model:  1.56E+005 
   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 = 293.4941 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.239 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    :  1440
      Log Koc:  3.158 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+011  hours   (4.711E+009 days)
    Half-Life from Model Lake : 1.233E+012  hours   (5.139E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00278         0.419        1000       
   Water     2.87            4.32e+003    1000       
   Soil      59.8            8.64e+003    1000       
   Sediment  37.3            3.89e+004    0          
     Persistence Time: 7.06e+003 hr




                    

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