ChemSpider 2D Image | MFCD11113458 | C30H48O5

MFCD11113458

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID66301

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2α,3β)-2,3,23-Trihydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(2α,3β)-2,3,23-Trihydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
2,3,23-Trihydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
465-00-9 [RN]
Acide (2α,3β)-2,3,23-trihydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
arjunolic acid
MFCD11113458
Olean-12-en-28-oic acid, 2,3,23-trihydroxy-, (2α,3β)- [ACD/Index Name]
(2α,3β,4α)-2,3,23-trihydroxyolean-12-en-28-oic acid
(4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS070279 [DBID]
AIDS-070279 [DBID]
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2<stereo>alpha</stereo>,3<stereo>beta</stereo> stereoisomer). Isolated from <it al>Symplocos lancifolia</ital> and <ital>Juglans sinensis</ital>, it exhibits antioxidant and antimicrobial activities. ChEBI CHEBI:68381
      A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sine nsis, it exhibits antioxidant and antimicrobial activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68381

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 334.3±28.0 °C
Index of Refraction: 1.581
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 4392.24
ACD/KOC (pH 5.5): 7665.61
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 69.09
ACD/KOC (pH 7.4): 120.58
Polar Surface Area: 98 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 410.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-017  (Modified Grain method)
    Subcooled liquid VP: 5.84E-015 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):  0.05579
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.21 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 :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0398
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6910  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6263
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9921
 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):  7.79E-013 Pa (5.84E-015 mm Hg)
  Log Koa (Koawin est  ): 15.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+006 
       Octanol/air (Koa) model:  1.07E+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 = 136.0181 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 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    :  2.516E+004
      Log Koc:  4.401 

 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: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+009  hours   (4.181E+007 days)
    Half-Life from Model Lake : 1.095E+010  hours   (4.561E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.00825         1.25         1000       
   Water     3.17            4.32e+003    1000       
   Soil      63.7            8.64e+003    1000       
   Sediment  33.1            3.89e+004    0          
     Persistence Time: 6.81e+003 hr

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