ChemSpider 2D Image | (3alpha)-3-Hydroxy-21-oxooleana-11,13(18)-dien-28-oic acid | C30H44O4

(3α)-3-Hydroxy-21-oxooleana-11,13(18)-dien-28-oic acid

  • Molecular FormulaC30H44O4
  • Average mass468.668 Da
  • Monoisotopic mass468.323975 Da
  • ChemSpider ID2339147

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3α)-3-Hydroxy-21-oxooleana-11,13(18)-dien-28-oic acid [ACD/IUPAC Name]
(3α)-3-Hydroxy-21-oxooleana-11,13(18)-dien-28-säure [German] [ACD/IUPAC Name]
Acide (3α)-3-hydroxy-21-oxooléana-11,13(18)-dién-28-oïque [French] [ACD/IUPAC Name]
Oleana-11,13(18)-dien-28-oic acid, 3-hydroxy-21-oxo-, (3α)- [ACD/Index Name]
(4AR,6AS,6BR,8AR,10R,12AS,12BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-3-OXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B-OCTADECAHYDROPICENE-4A-CARBOXYLIC ACID
(4AR,6AS,6BR,8AR,10R,12AS,12BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-3-OXO-4,5,6,7,8,8A,10,11,12,12B-DECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID
72933-75-6 [RN]
Papyriogenin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 328.5±26.6 °C
Index of Refraction: 1.574
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 6750.40
ACD/KOC (pH 5.5): 8925.42
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 108.51
ACD/KOC (pH 7.4): 143.48
Polar Surface Area: 75 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 404.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.09771
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.783 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 :   3.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.564E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -10.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3409
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3928  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7437  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3940
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7875
 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):  3.07E-010 Pa (2.3E-012 mm Hg)
  Log Koa (Koawin est  ): 16.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+003 
       Octanol/air (Koa) model:  1.27E+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 = 292.3574 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.341 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    :  2.396E+004
      Log Koc:  4.380 

 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: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.063E+009  hours   (1.693E+008 days)
    Half-Life from Model Lake : 4.432E+010  hours   (1.847E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00235         0.42         1000       
   Water     1.94            4.32e+003    1000       
   Soil      51              8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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