ChemSpider 2D Image | Lupenone | C30H48O

Lupenone

  • Molecular FormulaC30H48O
  • Average mass424.702 Da
  • Monoisotopic mass424.370514 Da
  • ChemSpider ID83203
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,3aR,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta[a]chrysen-9-one
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethylicosahydro-9H-cyclopenta[a]chrysen-9-on
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethylicosahydro-9H-cyclopenta[a]chrysen-9-one
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-Hexaméthyl-1-(1-propèn-2-yl)icosahydro-9H-cyclopenta[a]chrysén-9-one
1617-70-5 [RN]
Lup-20(29)-en-3-on [German] [ACD/IUPAC Name]
Lup-20(29)-en-3-one [ACD/Index Name] [ACD/IUPAC Name]
Lup-20(29)-én-3-one [French] [ACD/IUPAC Name]
Lup-20(30)-en-3-one
Lupenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS082905 [DBID]
AIDS-082905 [DBID]
NSC 281807 [DBID]
ZINC04081760 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 098515
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary and ChEMBL]
      Pterogyne nitens (Fabaceae), Alibertia macrophylla (Rubiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary and ChEMBL]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 485.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 201.6±15.1 °C
Index of Refraction: 1.510
Molar Refractivity: 130.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 10.40
ACD/LogD (pH 5.5): 9.31
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2757230.50
ACD/LogD (pH 7.4): 9.31
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2757230.50
Polar Surface Area: 17 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 436.1±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) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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):  7.638e-005
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3675
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4456  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1792
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9339
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7506 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 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): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.671E+006
      Log Koc:  6.985 

 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 = 2.450 (BCF = 281.8)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.892  hours
    Half-Life from Model Lake :      204.3  hours   (8.515 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0103          2.49         1000       
   Water     0.743           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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