ChemSpider 2D Image | (3Z,3aS,5aR,6S,7R,9aR,9bS)-7-Hydroxy-3-[(3E,5E,7S)-7-hydroxy-6,10-dimethyl-3,5,9-undecatrien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyldodecahydro-2H-cyclopenta[a]naphthalen-2-one | C30H46O4

(3Z,3aS,5aR,6S,7R,9aR,9bS)-7-Hydroxy-3-[(3E,5E,7S)-7-hydroxy-6,10-dimethyl-3,5,9-undecatrien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyldodecahydro-2H-cyclopenta[a]naphthalen-2-one

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID8679967

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3Z,3aS,5aR,6S,7R,9aR,9bS)-7-Hydroxy-3-[(3E,5E,7S)-7-hydroxy-6,10-dimethyl-3,5,9-undecatrien-2-yliden]-6-(hydroxymethyl)-3a,6,9a-trimethyldodecahydro-2H-cyclopenta[a]naphthalin-2-on [German] [ACD/IUPAC Name]
(3Z,3aS,5aR,6S,7R,9aR,9bS)-7-Hydroxy-3-[(3E,5E,7S)-7-hydroxy-6,10-diméthyl-3,5,9-undécatrién-2-ylidène]-6-(hydroxyméthyl)-3a,6,9a-triméthyldodécahydro-2H-cyclopenta[a]naphtalén-2-one [French] [ACD/IUPAC Name]
(3Z,3aS,5aR,6S,7R,9aR,9bS)-7-Hydroxy-3-[(3E,5E,7S)-7-hydroxy-6,10-dimethyl-3,5,9-undecatrien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyldodecahydro-2H-cyclopenta[a]naphthalen-2-one [ACD/IUPAC Name]
2H-Benz[e]inden-2-one, dodecahydro-7-hydroxy-6-(hydroxymethyl)-3-[(2E,4E,6S)-6-hydroxy-1,5,9-trimethyl-2,4,8-decatrien-1-ylidene]-3a,6,9a-trimethyl-, (3Z,3aS,5aR,6S,7R,9aR,9bS)- [ACD/Index Name]
3-epi-29-hydroxystelliferin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479492/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 630.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 349.0±28.0 °C
Index of Refraction: 1.548
Molar Refractivity: 139.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6749.64
ACD/KOC (pH 5.5): 19168.60
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6749.64
ACD/KOC (pH 7.4): 19168.60
Polar Surface Area: 78 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 437.9±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-016  (Modified Grain method)
    Subcooled liquid VP: 3.14E-014 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):  0.004102
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4547
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9801  (months      )
   Biowin4 (Primary Survey Model) :   3.0744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3276
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6069
 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):  4.19E-012 Pa (3.14E-014 mm Hg)
  Log Koa (Koawin est  ): 14.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+005 
       Octanol/air (Koa) model:  76.9 
   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 = 402.0644 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.154 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.658749 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.649 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    :  5.521E+004
      Log Koc:  4.742 

 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 = 4.195 (BCF = 1.567e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.096E+006  hours   (2.957E+005 days)
    Half-Life from Model Lake : 7.741E+007  hours   (3.226E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.00314         0.279        1000       
   Water     2.16            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  64.5            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

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