ChemSpider 2D Image | Stellettin A | C30H38O4

Stellettin A

  • Molecular FormulaC30H38O4
  • Average mass462.620 Da
  • Monoisotopic mass462.277008 Da
  • ChemSpider ID4509040

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3E,3aS,5aR,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E)-6-(3-methyl-2-oxo-2H-pyran-6-yl)-3,5-heptadien-2-yliden]decahydro-1H-cyclopenta[a]naphthalin-2,7-dion [German] [ACD/IUPAC Name]
(3E,3aS,5aR,9aR,9bS)-3a,6,6,9a-Tétraméthyl-3-[(3E,5E)-6-(3-méthyl-2-oxo-2H-pyran-6-yl)-3,5-heptadién-2-ylidène]décahydro-1H-cyclopenta[a]naphtalène-2,7-dione [French] [ACD/IUPAC Name]
(3E,3aS,5aR,9aR,9bS)-3a,6,6,9a-Tetramethyl-3-[(3E,5E)-6-(3-methyl-2-oxo-2H-pyran-6-yl)-3,5-heptadien-2-ylidene]decahydro-1H-cyclopenta[a]naphthalene-2,7-dione [ACD/IUPAC Name]
(3E,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(3-methyl-2-oxo-2H-pyran-6-yl)hepta-3,5-dien-2-ylidene]decahydro-1H-cyclopenta[a]naphthalene-2,7-dione
1H-Benz[e]indene-2,7-dione, decahydro-3a,6,6,9a-tetramethyl-3-[(2E,4E)-1-methyl-5-(3-methyl-2-oxo-2H-pyran-6-yl)-2,4-hexadien-1-ylidene]-, (3E,3aS,5aR,9aR,9bS)- [ACD/Index Name]
Stellettin A
160796-24-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL402194/
Stelletin A

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

NSC692275 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 262.2±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4091.34
ACD/KOC (pH 5.5): 13395.75
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4091.34
ACD/KOC (pH 7.4): 13395.75
Polar Surface Area: 60 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 417.7±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-010 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):  0.009062
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.132E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -7.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1633
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6357  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2752
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2243
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 13.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  2.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 441.8981 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.427 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.667500 E-17 cm3/molecule-sec
      Half-Life =     0.098 Days (at 7E11 mol/cm3)
      Half-Life =      2.357 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    :  1.699E+005
      Log Koc:  5.230 

 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 = 3.931 (BCF = 8528)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.113E+005  hours   (2.547E+004 days)
    Half-Life from Model Lake : 6.669E+006  hours   (2.779E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00245         0.466        1000       
   Water     1.58            4.32e+003    1000       
   Soil      47.5            8.64e+003    1000       
   Sediment  51              3.89e+004    0          
     Persistence Time: 8.9e+003 hr

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