ChemSpider 2D Image | (4aR,6R,6aS,6bR,7aS,10aS,12aR,12bR)-10-(3-Furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate | C28H34O7

(4aR,6R,6aS,6bR,7aS,10aS,12aR,12bR)-10-(3-Furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate

  • Molecular FormulaC28H34O7
  • Average mass482.565 Da
  • Monoisotopic mass482.230438 Da
  • ChemSpider ID102868

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(4aR,6R,6aS,6bR,7aS,10aS,12aR,12bR)-10-(3-Furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate [ACD/IUPAC Name]
(4aR,6R,6aS,6bR,7aS,10aS,12aR,12bR)-10-(3-Furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (4aR,6R,6aS,6bR,7aS,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentaméthyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tétradécahydronaphto[2,1-f]oxiréno[d]isochromén-6-yle [French] [ACD/IUPAC Name]
Oxireno[c]phenanthro[1,2-d]pyran-3,8(4H,7aH)-dione, 6-(acetyloxy)-10-(3-furanyl)-4a,5,6,6a,10,10a,11,12,12a,12b-decahydro-4,4,6a,10a,12b-pentamethyl-, (4aR,6R,6aS,6bR,7aS,10aS,12aR,12bR)- [ACD/Index Name]
[(1S,2R,4S,8S,11R,12R,17R,19R)-7-(Furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
16,17-Seco-24-nor-5α,13α,14β,17α-chola-1,20,22-trien-16-oic acid, 14,15β:21,23-diepoxy-7α,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, acetate (8CI)
2753-30-2 [RN]
D-Homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5α,7α,13α,14β,15β,17aα)- (9CI)
Gedunin
Gedunine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 113497 [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: 594.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.64
ACD/KOC (pH 5.5): 2082.01
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.64
ACD/KOC (pH 7.4): 2082.01
Polar Surface Area: 95 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 376.6±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):  555.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-009 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):  0.9604
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.405E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -10.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3940
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3214  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5599
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2204
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  43.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5163 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.514E+004
      Log Koc:  4.180 

 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 = 1.990 (BCF = 97.83)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.984E+009  hours   (1.243E+008 days)
    Half-Life from Model Lake : 3.255E+010  hours   (1.356E+009 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       0.00098         1.44         1000       
   Water     5               4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.529           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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