ChemSpider 2D Image | stelletin J | C30H44O3

stelletin J

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID9858596

  • Double-bond stereo - Double-bond stereo

    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

(3Z,3aS,5aR,6S,7R,9aR,9bS)-3-[(3E,5E,7E)-6,10-Dimethyl-3,5,7,9-undecatetraen-2-yliden]-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyldodecahydro-2H-cyclopenta[a]naphthalin-2-on [German] [ACD/IUPAC Name]
(3Z,3aS,5aR,6S,7R,9aR,9bS)-3-[(3E,5E,7E)-6,10-Diméthyl-3,5,7,9-undécatétraén-2-ylidène]-7-hydroxy-6-(hydroxyméthyl)-3a,6,9a-triméthyldodécahydro-2H-cyclopenta[a]naphtalén-2-one [French] [ACD/IUPAC Name]
(3Z,3aS,5aR,6S,7R,9aR,9bS)-3-[(3E,5E,7E)-6,10-Dimethyl-3,5,7,9-undecatetraen-2-ylidene]-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyldodecahydro-2H-cyclopenta[a]naphthalen-2-one [ACD/IUPAC Name]
(3Z,3aS,5aR,6S,7R,9aR,9bS)-3-[(3E,5E,7E)-6,10-Dimethylundeca-3,5,7,9-tetraen-2-ylidene]-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyldodecahydro-2H-cyclopenta[a]naphthalen-2-one
2H-Benz[e]inden-2-one, dodecahydro-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-3-[(2E,4E,6E)-1,5,9-trimethyl-2,4,6,8-decatetraen-1-ylidene]-, (3Z,3aS,5aR,6S,7R,9aR,9bS)- [ACD/Index Name]
stelletin J
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL481244/
stellettin J

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

Density: 1.0±0.1 g/cm3
Boiling Point: 604.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.0±6.0 kJ/mol
Flash Point: 333.1±28.0 °C
Index of Refraction: 1.547
Molar Refractivity: 137.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19982.69
ACD/KOC (pH 5.5): 41686.38
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19982.69
ACD/KOC (pH 7.4): 41686.38
Polar Surface Area: 58 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 433.7±3.0 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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-015  (Modified Grain method)
    Subcooled liquid VP: 1.09E-012 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):  0.0003955
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.193E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -6.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3045
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8599  (months      )
   Biowin4 (Primary Survey Model) :   2.9710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2337
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7468
 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):  1.45E-010 Pa (1.09E-012 mm Hg)
  Log Koa (Koawin est  ): 14.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+004 
       Octanol/air (Koa) model:  100 
   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 = 442.7989 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.392 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.923750 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.534 Hrs
   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    :  3.339E+004
      Log Koc:  4.524 

 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 = 3.878 (BCF = 7546)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.356E+005  hours   (1.815E+004 days)
    Half-Life from Model Lake : 4.752E+006  hours   (1.98E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00423         0.421        1000       
   Water     1.43            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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