ChemSpider 2D Image | 3,21-Dioxooleana-11,13(18)-dien-28-oic acid | C30H42O4

3,21-Dioxooleana-11,13(18)-dien-28-oic acid

  • Molecular FormulaC30H42O4
  • Average mass466.652 Da
  • Monoisotopic mass466.308319 Da
  • ChemSpider ID2339112

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3,21-Dioxooleana-11,13(18)-dien-28-oic acid [ACD/IUPAC Name]
3,21-Dioxooleana-11,13(18)-dien-28-säure [German] [ACD/IUPAC Name]
Acide 3,21-dioxooléana-11,13(18)-dién-28-oïque [French] [ACD/IUPAC Name]
Oleana-11,13(18)-dien-28-oic acid, 3,21-dioxo- [ACD/Index Name]
(4AR,6AS,6AS,6BR,8AS,12AS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-3,10-DIOXO-1,4,5,6,6A,7,8,8A,11,12-DECAHYDROPICENE-4A-CARBOXYLIC ACID
(4AR,6AS,6BR,8AR,12AS,12BR)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-3,10-DIOXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B-OCTADECAHYDROPICENE-4A-CARBOXYLIC ACID
(4AR,6AS,6BR,8AR,12AS,12BR)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-3,10-DIOXO-1,4,5,6,7,8,8A,11,12,12B-DECAHYDROPICENE-4A-CARBOXYLIC ACID
59076-79-8 [RN]
Oleana-11,13(18)-dien-18-oic acid, 3,21-dioxo
Papyriogenin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 327.7±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: 6.21
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 2935.96
ACD/KOC (pH 5.5): 4916.76
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 47.20
ACD/KOC (pH 7.4): 79.05
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) =  5.31

 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):  0.08501
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6705 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 :   3.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.063E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -9.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.185
      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  ): 15.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.3 
       Octanol/air (Koa) model:  376 
   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 = 293.0235 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.282 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.478E+004
      Log Koc:  4.651 

 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: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.88E+008  hours   (1.617E+007 days)
    Half-Life from Model Lake : 4.232E+009  hours   (1.764E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00209         0.419        1000       
   Water     3.06            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  28.9            3.89e+004    0          
     Persistence Time: 7.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement