ChemSpider 2D Image | 3,11-Dioxooleana-1,13(18)-dien-28-oic acid | C30H42O4

3,11-Dioxooleana-1,13(18)-dien-28-oic acid

  • Molecular FormulaC30H42O4
  • Average mass466.652 Da
  • Monoisotopic mass466.308319 Da
  • ChemSpider ID8799442

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3,11-Dioxooleana-1,13(18)-dien-28-oic acid [ACD/IUPAC Name]
3,11-Dioxooleana-1,13(18)-dien-28-säure [German] [ACD/IUPAC Name]
Acide 3,11-dioxooléana-1,13(18)-dién-28-oïque [French] [ACD/IUPAC Name]
Oleana-1,13(18)-dien-28-oic acid, 3,11-dioxo- [ACD/Index Name]
(4aS,6aS,6bR,8aR,12aS,12bR)-2,2,6a,6b,9,9,12a-Heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14-hexadecahydro-2H-picene-4a-carboxylic acid
2,2,6a,6b,9,9,12a-Heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14-hexadecahydro-2H-picene-4a-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL433460/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 323.2±26.6 °C
Index of Refraction: 1.568
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 6633.16
ACD/KOC (pH 5.5): 9326.25
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 104.97
ACD/KOC (pH 7.4): 147.60
Polar Surface Area: 71 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 403.2±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-012  (Modified Grain method)
    Subcooled liquid VP: 8.91E-010 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):  0.01206
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30218 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4919
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2148  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5949  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3441
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3516
 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):  1.19E-007 Pa (8.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.3 
       Octanol/air (Koa) model:  5.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.1527 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.424E+004
      Log Koc:  4.646 

 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: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.938E+008  hours   (2.474E+007 days)
    Half-Life from Model Lake : 6.478E+009  hours   (2.699E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.00195         0.996        1000       
   Water     1.04            4.32e+003    1000       
   Soil      51.7            8.64e+003    1000       
   Sediment  47.2            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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