ChemSpider 2D Image | Mikanolide | C15H14O6

Mikanolide

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID390754

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2R,4R,5S,7S,9S,13R,14R)-7-Methyl-12-methylen-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-en-11,16-dion [German] [ACD/IUPAC Name]
(2R,4R,5S,7S,9S,13R,14R)-7-Methyl-12-methylene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione [ACD/IUPAC Name]
(2R,4R,5S,7S,9S,13R,14R)-7-Méthyl-12-méthylène-3,6,10,15-tétraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadéc-1(17)-ène-11,16-dione [French] [ACD/IUPAC Name]
4H-6,3-Methenofuro[3,2-c]bisoxireno[f,h]oxacycloundecin-4,8(6H)-dione, 1a,1b,2a,6a,7,9a,10,10a-octahydro-10a-methyl-7-methylene-, (1aS,1bR,2aR,6R,6aR,9aS,10aS)- [ACD/Index Name]
Mikanolide
17928-61-9 [RN]
4H-6,3-METHENOFURO[3,2-C]BISOXIRENO[F,H]OXACYCLOUNDECIN- 4,8(6H)-DIONE,1A,1B,2A,6A,7,9A,- 10,10A-OCTAHYDRO-10A-METHYL-7-METHYLENE-,(1AS,1BR,2AR,6R,6AR,9AS,10AS)-

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

C09511 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 599.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 270.8±30.2 °C
Index of Refraction: 1.617
Molar Refractivity: 67.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.66
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.66
Polar Surface Area: 78 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 193.2±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) =  -1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-008  (Modified Grain method)
    Subcooled liquid VP: 8.46E-007 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):  2.666e+005
       log Kow used: -1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2750.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Diepoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (KowWin est)
  Log Kaw used:  -10.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0791
   Biowin2 (Non-Linear Model)     :   0.1771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7200
   Biowin6 (MITI Non-Linear Model):   0.2293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1476
 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):  0.000113 Pa (8.46E-007 mm Hg)
  Log Koa (Koawin est  ): 9.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.000252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.49 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.0197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8973 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.074 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+009  hours   (5.505E+007 days)
    Half-Life from Model Lake : 1.441E+010  hours   (6.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.35e-005       1.81         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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