ChemSpider 2D Image | (3beta,5xi,9xi,14xi,18xi)-3-Hydroxyolean-12-ene-28,29-dioic acid | C30H46O5

(3β,5ξ,9ξ,14ξ,18ξ)-3-Hydroxyolean-12-ene-28,29-dioic acid

  • Molecular FormulaC30H46O5
  • Average mass486.683 Da
  • Monoisotopic mass486.334534 Da
  • ChemSpider ID4479063
  • defined stereocentres - 5 of 9 defined stereocentres


More details:






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

(3β,5ξ,9ξ,14ξ,18ξ)-3-Hydroxyolean-12-en-28,29-disäure [German] [ACD/IUPAC Name]
(3β,5ξ,9ξ,14ξ,18ξ)-3-Hydroxyolean-12-ene-28,29-dioic acid [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ,14ξ,18ξ)-3-hydroxyoléan-12-ène-28,29-dioïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,29-dioic acid, 3-hydroxy-, (3β,5ξ,9ξ,14ξ,18ξ)- [ACD/Index Name]
serratagenic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.2±6.0 kJ/mol
Flash Point: 342.3±28.0 °C
Index of Refraction: 1.575
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 2472.53
ACD/KOC (pH 5.5): 2775.36
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 3.84
ACD/KOC (pH 7.4): 4.31
Polar Surface Area: 95 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 408.9±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-016  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.04064
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27797 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 :   5.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.872E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -12.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2836
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4491
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2563
 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):  2.6E-011 Pa (1.95E-013 mm Hg)
  Log Koa (Koawin est  ): 18.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  1.5E+006 
   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 = 123.3777 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 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    :  8.037E+005
      Log Koc:  5.905 

 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: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+011  hours   (9.948E+009 days)
    Half-Life from Model Lake : 2.605E+012  hours   (1.085E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00556         1.33         1000       
   Water     1.34            4.32e+003    1000       
   Soil      48              8.64e+003    1000       
   Sediment  50.7            3.89e+004    0          
     Persistence Time: 9.74e+003 hr




                    

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