ChemSpider 2D Image | Dukunolide A | C26H26O9

Dukunolide A

  • Molecular FormulaC26H26O9
  • Average mass482.479 Da
  • Monoisotopic mass482.157684 Da
  • ChemSpider ID10281044
  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2aR,3aS,5aR,9aR,10R,12bS,12cR)-10-(3-Furyl)-5a,12b-dihydroxy-4,4,9a,12c-tetramethyl-6,8,9a,10,12b,12c-hexahydro-9H-benzo[de]oxireno[3,3a][1]benzofuro[6,7-h]isochromen-2,5,12(2aH,4H,5aH)-trion [German] [ACD/IUPAC Name]
(2aR,3aS,5aR,9aR,10R,12bS,12cR)-10-(3-Furyl)-5a,12b-dihydroxy-4,4,9a,12c-tetramethyl-6,8,9a,10,12b,12c-hexahydro-9H-benzo[de]oxireno[3,3a][1]benzofuro[6,7-h]isochromene-2,5,12(2aH,4H,5aH)-trione [ACD/IUPAC Name]
(2aR,3aS,5aR,9aR,10R,12bS,12cR)-10-(3-Furyl)-5a,12b-dihydroxy-4,4,9a,12c-tétraméthyl-6,8,9a,10,12b,12c-hexahydro-9H-benzo[de]oxiréno[3,3a][1]benzofuro[6,7-h]isochromène-2,5,12(2aH,4H,5aH)-trione [French] [ACD/IUPAC Name]
97804-04-1 [RN]
9H-Oxireno[3',4']furo[3',2':7,8]anthra[1,9-cd]pyran-2,5,12(2aH,4H,5aH)-trione, 10-(3-furanyl)-6,8,9a,10,12b,12c-hexahydro-5a,12b-dihydroxy-4,4,9a,12c-tetramethyl-, (2aR,3aS,5aR,9aR,10R,12bS,12cR)- [ACD/Index Name]
9H-Oxireno[3′,4′]furo[3′,2′:7,8]anthra[1,9-cd]pyran-2,5,12(2aH,4H,5aH)-trione, 10-(3-furanyl)-6,8,9a,10,12b,12c-hexahydro-5a,12b-dihydroxy-4,4,9a,12c-tetramethyl-, (2aR,3aS,5aR,9aR,10R,12bS,12cR)-
Dukunolide A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 741.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.1±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 116.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.33
ACD/KOC (pH 5.5): 988.99
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 107.29
ACD/KOC (pH 7.4): 988.66
Polar Surface Area: 136 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 311.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-018  (Modified Grain method)
    Subcooled liquid VP: 1E-015 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):  1.158
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.059E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -13.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5779
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1095  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6569  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5835
   Biowin6 (MITI Non-Linear Model):   0.1109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4403
 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):  1.33E-013 Pa (1E-015 mm Hg)
  Log Koa (Koawin est  ): 16.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+007 
       Octanol/air (Koa) model:  2.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6970 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  13.42
      Log Koc:  1.128 

 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 = 1.918 (BCF = 82.71)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.774E+012  hours   (7.391E+010 days)
    Half-Life from Model Lake : 1.935E+013  hours   (8.063E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00554         0.487        1000       
   Water     7.78            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.641           3.89e+004    0          
     Persistence Time: 4.11e+003 hr


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