8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione

Molecular FormulaC₂₆H₃₀O₇
Average mass454.512 Da
Monoisotopic mass454.199158 Da
ChemSpider ID437433

More details:

Names and Synonyms
Database ID(s)

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

8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-3,10,12(1H,5aH,10aH)-trion [German] [ACD/IUPAC Name]

8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione [ACD/IUPAC Name]

8-(3-Furyl)-1,1,5a,7a,11b-pentaméthyl-5b,6,7,7a,8,11b,13,13a-octahydrooxiréno[4,4a]isochroméno[6,5-g][2]benzoxépine-3,10,12(1H,5aH,10aH)-trione [French] [ACD/IUPAC Name]

Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10,12(1H,5aH,10aH)-trione, 8-(3-furanyl)-5b,6,7,7a,8,11b,13,13a-octahydro-1,1,5a,7a,11b-pentamethyl- [ACD/Index Name]

1-(3-Furyl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxireno[2',3':4,4a]isochromeno[6,5-g][2]benzoxepine-3,5,9(3aH,4bH,6H)-trione

7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione

751-03-1 [RN]

Casimirolide

Obacunoic acid, η-lactone

obacunone

More...

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

AIDS160272 [DBID]

AIDS-160272 [DBID]

NSC611283 [DBID]

NSC611284 [DBID]

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

Gas Chromatography
- Retention Index (Kovats):
  
  3328 (estimated with error: 174) NIST Spectra mainlib_243042

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

Density:	1.3±0.1 g/cm³
Boiling Point:	626.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	92.7±3.0 kJ/mol
Flash Point:	332.5±31.5 °C
Index of Refraction:	1.592
Molar Refractivity:	116.3±0.4 cm³
#H bond acceptors:	7
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.91
ACD/LogD (pH 5.5):	3.03
ACD/BCF (pH 5.5):	119.17
ACD/KOC (pH 5.5):	1065.90
ACD/LogD (pH 7.4):	3.03
ACD/BCF (pH 7.4):	119.17
ACD/KOC (pH 7.4):	1065.90
Polar Surface Area:	95 Å²
Polarizability:	46.1±0.5 10^-24cm³
Surface Tension:	53.6±5.0 dyne/cm
Molar Volume:	343.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  30.54
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.983 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 :   2.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3807
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3834  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8507  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6305
   Biowin6 (MITI Non-Linear Model):   0.1319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1803
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 12.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  2.13 
   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 = 139.2200 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 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    :  4904
      Log Koc:  3.691 

 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 = 0.796 (BCF = 6.259)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.095E+009  hours   (2.123E+008 days)
    Half-Life from Model Lake : 5.558E+010  hours   (2.316E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00607         1.82         1000       
   Water     25.7            4.32e+003    1000       
   Soil      74.2            8.64e+003    1000       
   Sediment  0.097           3.89e+004    0          
     Persistence Time: 2.62e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione

More details:

Retention Index (Kovats):

Search ChemSpider:

Search Google: