ChemSpider 2D Image | (2alpha,3alpha,5xi,18alpha)-2,3-Dihydroxyolean-12-en-28-oic acid | C30H48O4

(2α,3α,5ξ,18α)-2,3-Dihydroxyolean-12-en-28-oic acid

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID156230
  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2α,3α,5ξ,18α)-2,3-Dihydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(2α,3α,5ξ,18α)-2,3-Dihydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2α,3α,5ξ,18α)-2,3-dihydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 2,3-dihydroxy-, (2α,3α,5ξ,18α)- [ACD/Index Name]
(4AS,6AS,6BR,10S,11R,12AR,12BR,14BR)-10,11-DIHYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
(4AS,6AS,6BR,10S,11R,12AR,12BR,14BR)-10,11-DIHYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
1-Trityl-1H-imidazole-4-carbaldehyde [ACD/IUPAC Name]
2,3-Dihydroxy-12-oleanen-28-oic acid
26563-68-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 570.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±6.0 kJ/mol
    Flash Point: 312.6±26.6 °C
    Index of Refraction: 1.568
    Molar Refractivity: 135.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 7.87
    ACD/LogD (pH 5.5): 6.62
    ACD/BCF (pH 5.5): 37822.75
    ACD/KOC (pH 5.5): 35896.00
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 595.11
    ACD/KOC (pH 7.4): 564.79
    Polar Surface Area: 78 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 412.8±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) =  6.82
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  561.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.9E-015  (Modified Grain method)
        Subcooled liquid VP: 6.35E-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):  0.00396
           log Kow used: 6.82 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.1584 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 :   3.53E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.555E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.82  (KowWin est)
      Log Kaw used:  -8.841  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.661
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1909
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5664  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8896  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4638
       Biowin6 (MITI Non-Linear Model):   0.0191
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2304
     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):  8.47E-011 Pa (6.35E-013 mm Hg)
      Log Koa (Koawin est  ): 15.661
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.54E+004 
           Octanol/air (Koa) model:  1.12E+003 
       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 = 132.0245 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.972 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       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    :  1.266E+004
          Log Koc:  4.103 
     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: 6.82 (estimated)
     Volatilization from Water:
        Henry LC:  3.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.606E+007  hours   (1.503E+006 days)
        Half-Life from Model Lake : 3.934E+008  hours   (1.639E+007 days)
     Removal In Wastewater Treatment:
        Total removal:              93.75  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.97  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       0.00547         1.28         1000       
       Water     0.885           4.32e+003    1000       
       Soil      41.5            8.64e+003    1000       
       Sediment  57.6            3.89e+004    0          
         Persistence Time: 1.05e+004 hr

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