(5aR,7aS,8S,10aS,11aR,11bS,12R)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-3,10-dioxo-1,3,5a,5b,6,7,7a,8,10,10a,11b,12,13,13a-tetradecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-12-yl acetate

Molecular FormulaC₂₈H₃₄O₈
Average mass498.565 Da
Monoisotopic mass498.225372 Da
ChemSpider ID420184

- 7 of 9 defined stereocentres

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

(5aR,7aS,8S,10aS,11aR,11bS,12R)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-3,10-dioxo-1,3,5a,5b,6,7,7a,8,10,10a,11b,12,13,13a-tetradecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-12-yl acetate [ACD/IUPAC Name]

Acétate de (5aR,7aS,8S,10aS,11aR,11bS,12R)-8-(3-furyl)-1,1,5a,7a,11b-pentaméthyl-3,10-dioxo-1,3,5a,5b,6,7,7a,8,10,10a,11b,12,13,13a-tétradécahydrooxiréno[4,4a]isochroméno[6,5-g][2]benzoxépin-12-yle [French] [ACD/IUPAC Name]

Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10(1H,10aH)-dione, 12-(acetyloxy)-8-(3-furanyl)-5a,5b,6,7,7a,8,11b,12,13,13a-decahydro-1,1,5a,7a,11b-pentamethyl-, (5aR,7aS,8S,10aS,11aR,11bS,12R)- [ACD/Index Name]

1563192-85-7 [RN]

7α-Acetylobacunol (Cneorin !)

7α-Acetylobacunone

Cneorin I

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

AIDS093232 [DBID]

AIDS-093232 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	629.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	93.1±3.0 kJ/mol
Flash Point:	334.3±31.5 °C
Index of Refraction:	1.580
Molar Refractivity:	127.3±0.4 cm³
#H bond acceptors:	8
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	3.36
ACD/LogD (pH 5.5):	3.62
ACD/BCF (pH 5.5):	334.52
ACD/KOC (pH 5.5):	2231.45
ACD/LogD (pH 7.4):	3.62
ACD/BCF (pH 7.4):	334.52
ACD/KOC (pH 7.4):	2231.45
Polar Surface Area:	105 Å²
Polarizability:	50.5±0.5 10^-24cm³
Surface Tension:	52.3±5.0 dyne/cm
Molar Volume:	382.6±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  3.24
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4334 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.925E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2343
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4487  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7383
   Biowin6 (MITI Non-Linear Model):   0.1607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6567
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 12.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  2.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4735 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.779E+005
      Log Koc:  5.679 

 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 = 1.422 (BCF = 26.43)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.545E+008  hours   (3.56E+007 days)
    Half-Life from Model Lake : 9.321E+009  hours   (3.884E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.017           1.97         1000       
   Water     10.9            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  0.171           3.89e+004    0          
     Persistence Time: 3.86e+003 hr

Click to predict properties on the Chemicalize site

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(5aR,7aS,8S,10aS,11aR,11bS,12R)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-3,10-dioxo-1,3,5a,5b,6,7,7a,8,10,10a,11b,12,13,13a-tetradecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-12-yl acetate

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