ChemSpider 2D Image | Jolkinolide A | C20H26O3

Jolkinolide A

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID142240

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aR,6aS,7aR,11aS,11bR)-2,3,4,4a,5,6,11a,11b-Octahydro-4,4,8,11b-tetramethyl-1H-oxireno[1,10a]phenanthro[3,2-b]furan-9(7aH)-one
(5β,9β,10α,14β)-8,14:12,16-Diepoxyabieta-11,13(15)-dien-16-on [German] [ACD/IUPAC Name]
(5β,9β,10α,14β)-8,14:12,16-Diepoxyabieta-11,13(15)-dien-16-one [ACD/IUPAC Name]
(5β,9β,10α,14β)-8,14:12,16-Diépoxyabiéta-11,13(15)-dién-16-one [French] [ACD/IUPAC Name]
2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 3,3a,4,5,6,7,7a,7b-octahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,7aR,7bS,11bR)- [ACD/Index Name]
37905-07-0 [RN]
Jolkinolide A
(1S,3R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one
1H-Oxireno(1,10a)phenanthro(3,2-b)furan-9(7aH)-one, 2,3,4,4a,5,6,11a,11b-octahydro-4,4,8,11b-tetramethyl-, (4aR-(4aα,6aS*,7aβ,11aα,11bβ))-
1H-Oxireno[1,10a]phenanthro[3,2-b]furan-9(7aH)-one, 2,3,4,4a ,5,6,11a,11b-octahydro-4,4,8,11b-tetramethyl-, [4aR-(4aα,6aS*,7aβ,11aα11bα)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_035894 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 479.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 206.7±23.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 87.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1747.27
    ACD/KOC (pH 5.5): 7285.82
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1747.27
    ACD/KOC (pH 7.4): 7285.82
    Polar Surface Area: 39 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 44.4±5.0 dyne/cm
    Molar Volume: 262.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  28.94
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -3.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1271
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9995  (months      )
   Biowin4 (Primary Survey Model) :   3.1530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4686
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1255
 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):  0.000652 Pa (4.89E-006 mm Hg)
  Log Koa (Koawin est  ): 6.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0046 
       Octanol/air (Koa) model:  1.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.000123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.8511 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6168
      Log Koc:  3.790 

 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 = 1.593 (BCF = 39.16)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      279.4  hours   (11.64 days)
    Half-Life from Model Lake :       3197  hours   (133.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.72  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.39  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00401         0.117        1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.391           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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