ChemSpider 2D Image | betulone | C30H48O2

betulone

  • Molecular FormulaC30H48O2
  • Average mass440.701 Da
  • Monoisotopic mass440.365417 Da
  • ChemSpider ID8586441

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

28-Hydroxylup-20(29)-en-3-on [German] [ACD/IUPAC Name]
28-Hydroxylup-20(29)-en-3-one [ACD/IUPAC Name]
28-Hydroxylup-20(29)-én-3-one [French] [ACD/IUPAC Name]
betulone
Lup-20(29)-en-3-one, 28-hydroxy- [ACD/Index Name]
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-one
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)octadecahydro-1H-cyclopenta[a]chrysen-9(5bH)-one
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
28-hydroxy-lup-20(29)-en-3-one
3-Oxobetulin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 520.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 219.8±15.2 °C
Index of Refraction: 1.519
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 7.72
ACD/BCF (pH 5.5): 432552.94
ACD/KOC (pH 5.5): 376572.91
ACD/LogD (pH 7.4): 7.72
ACD/BCF (pH 7.4): 432552.94
ACD/KOC (pH 7.4): 376572.91
Polar Surface Area: 37 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 434.6±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-012  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  0.003495
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031248 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.388E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -5.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2164
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3021  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5519  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3417
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6956
 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):  4.55E-008 Pa (3.41E-010 mm Hg)
  Log Koa (Koawin est  ): 12.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7441 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.811E+005
      Log Koc:  5.764 

 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 = 4.457 (BCF = 2.862e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.203E+004  hours   (917.9 days)
    Half-Life from Model Lake : 2.405E+005  hours   (1.002E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00933         2.4          1000       
   Water     0.784           4.32e+003    1000       
   Soil      41.3            8.64e+003    1000       
   Sediment  57.9            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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