ChemSpider 2D Image | momilactone A | C20H26O3

momilactone A

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID142795

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(6β,9β)-6,18-Epoxypimara-7,15-dien-3,18-dion [German] [ACD/IUPAC Name]
(6β,9β)-6,18-Epoxypimara-7,15-diene-3,18-dione [ACD/IUPAC Name]
(6β,9β)-6,18-Époxypimara-7,15-diène-3,18-dione [French] [ACD/IUPAC Name]
1H-Phenanthro[10,1-bc]furan-3,4(2H,3aH)-dione, 8-ethenyl-5a,7,8,9,10,10a,10b,10c-octahydro-3a,8,10b-trimethyl-, (3aR,5aR,8R,10aR,10bR,10cR)- [ACD/Index Name]
51415-07-7 [RN]
momilactone A
1689564 [Beilstein]
1H-Phenanthro(10,11-bc)furan-3,4-(2H,3aH)-dione, 8-ethenyl-5a,7,8,9,10,10a,10b,10c-octahydro-3a,8,10b-trimethyl-, (3aR-(3aα,5aα,8β,10aβ,10bβ,10cα))-
3-oxo-9β-pimara-7,15-dien-19,6β-olide
6β,18-epoxy-9β-pimara-7,15-diene-3,18-dione
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 460.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 201.8±28.8 °C
Index of Refraction: 1.555
Molar Refractivity: 87.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 470.33
ACD/KOC (pH 5.5): 2847.78
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 470.33
ACD/KOC (pH 7.4): 2847.78
Polar Surface Area: 43 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 273.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  30.72
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -5.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2271
   Biowin2 (Non-Linear Model)     :   0.0475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9857  (months      )
   Biowin4 (Primary Survey Model) :   3.1405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6030
   Biowin6 (MITI Non-Linear Model):   0.2482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4012
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 7.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  2.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0862 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6018
      Log Koc:  3.779 

 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 = 1.569 (BCF = 37.11)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4292  hours   (178.8 days)
    Half-Life from Model Lake : 4.697E+004  hours   (1957 days)

 Removal In Wastewater Treatment:
    Total removal:               5.30  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0154          0.476        1000       
   Water     16.7            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.371           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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