ChemSpider 2D Image | betulonic acid | C30H46O3

betulonic acid

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID109508
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(+)-Betulonic acid
3-oxo-lup-20(29)-en-28-oic acid
3-Oxolup-20(29)-en-28-oic acid [ACD/IUPAC Name]
3-Oxolup-20(29)-en-28-säure [German] [ACD/IUPAC Name]
4481-62-3 [RN]
Acide 3-oxolup-20(29)-én-28-oïque [French] [ACD/IUPAC Name]
betulonic acid
Lup-20(29)-en-28-oic acid, 3-oxo- [ACD/Index Name]
(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-PENTAMETHYL-17-OXO-8-(PROP-1-EN-2-YL)PENTACYCLO[11.8.0.0ì,–?.0?,?.0–?,–?]HENICOSANE-5-CARBOXYLIC ACID
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-eicosahydro-cyclopenta[a]chrysene-3a-carboxyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051817 [DBID]
AIDS-051817 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 299.4±21.9 °C
Index of Refraction: 1.527
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.36
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 40858.18
ACD/KOC (pH 5.5): 37699.65
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 642.54
ACD/KOC (pH 7.4): 592.87
Polar Surface Area: 54 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 428.3±3.0 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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-011  (Modified Grain method)
    Subcooled liquid VP: 9.15E-009 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):  0.001398
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042165 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 :   8.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -6.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3091
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2707
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6675
 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):  1.22E-006 Pa (9.15E-009 mm Hg)
  Log Koa (Koawin est  ): 13.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  21.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1033 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.443E+005
      Log Koc:  5.736 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+005  hours   (6084 days)
    Half-Life from Model Lake : 1.593E+006  hours   (6.638E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00948         2.48         1000       
   Water     0.76            4.32e+003    1000       
   Soil      41.2            8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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