ChemSpider 2D Image | jolkinolide B | C20H26O4

jolkinolide B

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID142241

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-Tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobisoxireno[3,4:1,10a]phenanthro[3,2-b]furan-9(7aH)-on [German] [ACD/IUPAC Name]
(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-Tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobisoxireno[3,4:1,10a]phenanthro[3,2-b]furan-9(7aH)-one [ACD/IUPAC Name]
(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-Tétraméthyl-1,2,3,4,4a,5,6,11a,11b,11c-décahydrobisoxiréno[3,4:1,10a]phénanthro[3,2-b]furan-9(7aH)-one [French] [ACD/IUPAC Name]
37905-08-1 [RN]
Bisoxireno[3,4:1,10a]phenanthro[3,2-b]furan-9(7aH)-one, 1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, (4aR,6aS,7aR,10aR,11aR,11bR,11cR)- [ACD/Index Name]
jolkinolide B
(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobis(oxireno)[2',3':1,10a;2'',3'':3,4]phenanthro[3,2-b]furan-9(7aH)-one
[37905-08-1] [RN]
Bisoxireno(1,10a:3,4)phenanthro(3,2-b)furan-9(7aH)-one, 1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, (4aR-(4aα,6aS*,7aβ,10aR*,11aβ,11bα,11cβ))-
Bisoxireno[1,10a:3,4]phenanthro[3,2-b]furan-9(7aH)-one, 1,2, 3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, [4aR-(4aα,6aS*,7aβ,10aR*,11aβ,11bα,11cβ,)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_035896 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 219.8±28.8 °C
    Index of Refraction: 1.593
    Molar Refractivity: 87.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.77
    ACD/KOC (pH 5.5): 1170.26
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.77
    ACD/KOC (pH 7.4): 1170.26
    Polar Surface Area: 51 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 257.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  8.534
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.757E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -6.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6660
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7434  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9667  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4963
   Biowin6 (MITI Non-Linear Model):   0.0799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6040
 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):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (Koawin est  ): 10.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  0.00724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5409 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  595.2
      Log Koc:  2.775 

 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 = 1.985 (BCF = 96.71)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.157E+005  hours   (1.732E+004 days)
    Half-Life from Model Lake : 4.535E+006  hours   (1.89E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0046          1.92         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.573           3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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