ChemSpider 2D Image | (1S,4bS,5R,9bR,11aS)-1-(3-Furyl)-4b,7,7,9b,11a-pentamethyl-3,8-dioxohexadecahydrooxireno[d]oxireno[7,8]naphtho[2,1-f]isochromen-5-yl acetate | C28H34O8

(1S,4bS,5R,9bR,11aS)-1-(3-Furyl)-4b,7,7,9b,11a-pentamethyl-3,8-dioxohexadecahydrooxireno[d]oxireno[7,8]naphtho[2,1-f]isochromen-5-yl acetate

  • Molecular FormulaC28H34O8
  • Average mass498.565 Da
  • Monoisotopic mass498.225372 Da
  • ChemSpider ID5140878

  • defined stereocentres - 5 of 11 defined stereocentres

More details:

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

(1S,4bS,5R,9bR,11aS)-1-(3-Furyl)-4b,7,7,9b,11a-pentamethyl-3,8-dioxohexadecahydrooxireno[d]oxireno[7,8]naphtho[2,1-f]isochromen-5-yl acetate [ACD/IUPAC Name]
(1S,4bS,5R,9bR,11aS)-1-(3-Furyl)-4b,7,7,9b,11a-pentamethyl-3,8-dioxohexadecahydrooxireno[d]oxireno[7,8]naphtho[2,1-f]isochromen-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S,4bS,5R,9bR,11aS)-1-(3-furyl)-4b,7,7,9b,11a-pentaméthyl-3,8-dioxohexadécahydrooxiréno[d]oxiréno[7,8]naphto[2,1-f]isochromén-5-yle [French] [ACD/IUPAC Name]
Oxireno[c]oxireno[5,6]phenanthro[1,2-d]pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)dodecahydro-4b,7,7,9b,11a-pentamethyl-, (1S,4bS,5R,9bR,11aS)- [ACD/Index Name]
EPOXYGEDUNIN

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

DivK1c_006725 [DBID]
KBio1_001669 [DBID]
KBio2_001140 [DBID]
KBio2_003708 [DBID]
KBio2_006276 [DBID]
KBio3_000933 [DBID]
KBioGR_001797 [DBID]
KBioSS_001140 [DBID]
SDCCGMLS-0066294.P001 [DBID]
SPBio_000106 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.0±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.41
ACD/KOC (pH 5.5): 482.79
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.41
ACD/KOC (pH 7.4): 482.79
Polar Surface Area: 108 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 371.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-012  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  6.466
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -11.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7490
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2774  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5263
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2517
 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):  7.83E-008 Pa (5.87E-010 mm Hg)
  Log Koa (Koawin est  ): 14.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.3 
       Octanol/air (Koa) model:  59.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1099 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1538
      Log Koc:  3.187 

 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 = 1.151 (BCF = 14.17)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.167E+010  hours   (2.153E+009 days)
    Half-Life from Model Lake : 5.637E+011  hours   (2.349E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.000195        2.02         1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.31e+003 hr

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