ChemSpider 2D Image | 6.beta.-Hydroxyolean-12-en-3-one | C30H48O2

6β-Hydroxyolean-12-en-3-one

  • Molecular FormulaC30H48O2
  • Average mass440.701 Da
  • Monoisotopic mass440.365417 Da
  • ChemSpider ID109521

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(6β)-6-Hydroxyolean-12-en-3-on [German] [ACD/IUPAC Name]
(6β)-6-Hydroxyolean-12-en-3-one [ACD/IUPAC Name]
(6β)-6-Hydroxyoléan-12-én-3-one [French] [ACD/IUPAC Name]
6β-Hydroxyolean-12-en-3-one
Olean-12-en-3-one, 6-hydroxy-, (6β)- [ACD/Index Name]
(4aR,5R,6aR,6bR,8S,8aR,12aR,14aR,14bR)-5-Hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-2H-picen-3-one
(4AR,5R,6AR,6BS,8AR,12AR,14AR,14BR)-5-HYDROXY-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-2,4A,5,6,7,8,9,10,12,12A,14,14A-DODECAHYDRO-1H-PICEN-3-ONE
11050-31-0 [RN]
41498-80-0 [RN]
Daturaolone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS064686 [DBID]
AIDS-064686 [DBID]
NCI60_037648 [DBID]
NSC705537 [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: 518.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±6.0 kJ/mol
    Flash Point: 219.2±22.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 132.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 8.81
    ACD/LogD (pH 5.5): 8.41
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 897185.56
    ACD/LogD (pH 7.4): 8.41
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 897185.56
    Polar Surface Area: 37 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 41.5±5.0 dyne/cm
    Molar Volume: 417.6±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-012  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  0.004393
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.221E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -5.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4003
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0900  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3985  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3224
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0608
 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):  6.12E-008 Pa (4.59E-010 mm Hg)
  Log Koa (Koawin est  ): 12.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3379 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  4.205E+005
      Log Koc:  5.624 

 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 = 4.616 (BCF = 4.129e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.868E+004  hours   (778.4 days)
    Half-Life from Model Lake :  2.04E+005  hours   (8499 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00536         1.27         1000       
   Water     0.81            4.32e+003    1000       
   Soil      40.8            8.64e+003    1000       
   Sediment  58.4            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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