ChemSpider 2D Image | melliferone | C30H44O3

melliferone

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID429155
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(13α,17α)-13,28-Epoxyolean-11-en-3,28-dion [German] [ACD/IUPAC Name]
(13α,17α)-13,28-Epoxyolean-11-ene-3,28-dione [ACD/IUPAC Name]
(13α,17α)-13,28-Époxyoléan-11-ène-3,28-dione [French] [ACD/IUPAC Name]
melliferone
Olean-11-ene-3,28-dione, 13,28-epoxy-, (13α,17α)- [ACD/Index Name]
(1S,14S,17S,5R,13R)-5,9,9,13,14,20,20-Heptamethyl-23-oxahexacyclo[15.5.2.0<1,14>.0<4,13>.0<5,10>.0<17,22>]tetracos-2-ene-8,24-dione
3-oxoolean-11-en-13β,28-olide

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

AIDS113488 [DBID]
AIDS-113488 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 235.5±30.2 °C
Index of Refraction: 1.559
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 81775.90
ACD/KOC (pH 5.5): 114297.52
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 81775.90
ACD/KOC (pH 7.4): 114297.52
Polar Surface Area: 43 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 404.3±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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  0.0004529
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0112e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -4.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5745
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3273  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5303
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3894
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 12.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2226 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.423 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387E+006
      Log Koc:  6.142 

 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 = 3.972 (BCF = 9381)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1373  hours   (57.19 days)
    Half-Life from Model Lake : 1.515E+004  hours   (631.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00975         2.55         1000       
   Water     0.754           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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