ChemSpider 2D Image | Methyl (5xi,9xi)-3-hydroxy-11-oxooleana-12,18-dien-30-oate | C31H46O4

Methyl (5ξ,9ξ)-3-hydroxy-11-oxooleana-12,18-dien-30-oate

  • Molecular FormulaC31H46O4
  • Average mass482.694 Da
  • Monoisotopic mass482.339600 Da
  • ChemSpider ID4500458

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(5ξ,9ξ)-3-Hydroxy-11-oxooléana-12,18-dién-30-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (5ξ,9ξ)-3-hydroxy-11-oxooleana-12,18-dien-30-oate [ACD/IUPAC Name]
Methyl-(5ξ,9ξ)-3-hydroxy-11-oxooleana-12,18-dien-30-oat [German] [ACD/IUPAC Name]
Oleana-12,18-dien-30-oic acid, 3-hydroxy-11-oxo-, methyl ester, (5ξ,9ξ)- [ACD/Index Name]
METHYL (2S,4AS,6AS,6BR,12AS)-10-HYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-13-OXO-4,5,6,6A,7,8,8A,10,11,12-DECAHYDRO-3H-PICENE-2-CARBOXYLATE

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

BIM-0034133.P001 [DBID]
CBMicro_034223 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 577.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 178.8±23.6 °C
Index of Refraction: 1.558
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 80534.42
ACD/KOC (pH 5.5): 113052.92
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 80534.42
ACD/KOC (pH 7.4): 113052.92
Polar Surface Area: 64 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 429.1±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-013  (Modified Grain method)
    Subcooled liquid VP: 2.43E-011 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):  0.002589
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.171E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -8.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2461
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1374  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5669  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5152
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8820
 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):  3.24E-009 Pa (2.43E-011 mm Hg)
  Log Koa (Koawin est  ): 15.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  926 
       Octanol/air (Koa) model:  1.42E+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 = 262.9169 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.291 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  1.266E+005
      Log Koc:  5.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.675 (BCF = 4.726e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+007  hours   (1.007E+006 days)
    Half-Life from Model Lake : 2.638E+008  hours   (1.099E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00408         0.949        1000       
   Water     0.82            4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.6            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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