ChemSpider 2D Image | (2alpha,3beta)-2,3-Dihydroxyoleana-11,13(18)-dien-28-oic acid | C30H46O4

(2α,3β)-2,3-Dihydroxyoleana-11,13(18)-dien-28-oic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID8703762

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2α,3β)-2,3-Dihydroxyoleana-11,13(18)-dien-28-oic acid [ACD/IUPAC Name]
(2α,3β)-2,3-Dihydroxyoleana-11,13(18)-dien-28-säure [German] [ACD/IUPAC Name]
Acide (2α,3β)-2,3-dihydroxyoléana-11,13(18)-dién-28-oïque [French] [ACD/IUPAC Name]
Oleana-11,13(18)-dien-28-oic acid, 2,3-dihydroxy-, (2α,3β)- [ACD/Index Name]
(2?,?3?)?-2,?3-?dihydroxy-?Oleana-?11,?13(18)?-?dien-?28-?oic acid
71850-15-2 [RN]
Camaldulenic acid
MFCD26406093

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±6.0 kJ/mol
    Flash Point: 318.8±26.6 °C
    Index of Refraction: 1.579
    Molar Refractivity: 134.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 7.46
    ACD/LogD (pH 5.5): 6.35
    ACD/BCF (pH 5.5): 21378.89
    ACD/KOC (pH 5.5): 21346.10
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 339.04
    ACD/KOC (pH 7.4): 338.52
    Polar Surface Area: 78 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 50.0±5.0 dyne/cm
    Molar Volume: 405.3±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-015  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.004823
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9002 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 :   2.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.645E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1900
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5708  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8925  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4438
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2234
 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):  6.33E-011 Pa (4.75E-013 mm Hg)
  Log Koa (Koawin est  ): 15.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E+004 
       Octanol/air (Koa) model:  1.1E+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 = 300.1014 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.662 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    :  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: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.248E+007  hours   (1.77E+006 days)
    Half-Life from Model Lake : 4.635E+008  hours   (1.931E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.0019          0.414        1000       
   Water     0.923           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  57.9            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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