ChemSpider 2D Image | (2aR,5aS,5bS,6aS,7aS,8R,9aR,10aR,10bS,11bS)-8-(5-Hydroxy-2-oxo-2,5-dihydro-3-furanyl)-2a,5a,7a,10b-tetramethyl-2,2a,6a,7,7a,8,9,9a,10b,11b-decahydrooxireno[4b,5]oxireno[2',3']cyclopenta[1',2':7,8]phen
anthro[10,1-bc]furan-5(5aH)-one | C26H28O7

(2aR,5aS,5bS,6aS,7aS,8R,9aR,10aR,10bS,11bS)-8-(5-Hydroxy-2-oxo-2,5-dihydro-3-furanyl)-2a,5a,7a,10b-tetramethyl-2,2a,6a,7,7a,8,9,9a,10b,11b-decahydrooxireno[4b,5]oxireno[2',3']cyclopenta[1',2':7,8]phen anthro[10,1-bc]furan-5(5aH)-one

  • Molecular FormulaC26H28O7
  • Average mass452.496 Da
  • Monoisotopic mass452.183502 Da
  • ChemSpider ID8564593
  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2aR,5aS,5bS,6aS,7aS,8R,9aR,10aR,10bS,11bS)-8-(5-Hydroxy-2-oxo-2,5-dihydro-3-furanyl)-2a,5a,7a,10b-tetramethyl-2,2a,6a,7,7a,8,9,9a,10b,11b-decahydrooxireno[4b,5]oxireno[2',3']cyclopenta[1',2':7,8]phen anthro[10,1-bc]furan-5(5aH)-on [German] [ACD/IUPAC Name]
(2aR,5aS,5bS,6aS,7aS,8R,9aR,10aR,10bS,11bS)-8-(5-Hydroxy-2-oxo-2,5-dihydro-3-furanyl)-2a,5a,7a,10b-tetramethyl-2,2a,6a,7,7a,8,9,9a,10b,11b-decahydrooxireno[4b,5]oxireno[2',3']cyclopenta[1',2':7,8]phen anthro[10,1-bc]furan-5(5aH)-one [ACD/IUPAC Name]
(2aR,5aS,5bS,6aS,7aS,8R,9aR,10aR,10bS,11bS)-8-(5-Hydroxy-2-oxo-2,5-dihydro-3-furanyl)-2a,5a,7a,10b-tétraméthyl-2,2a,6a,7,7a,8,9,9a,10b,11b-décahydrooxiréno[4b,5]oxiréno[2',3']cyclopenta[1',2':7,8]phén anthro[10,1-bc]furan-5(5aH)-one [French] [ACD/IUPAC Name]
Oxireno[4b,5]oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]furan-5(5aH)-one, 8-(2,5-dihydro-5-hydroxy-2-oxo-3-furanyl)-2,2a,6a,7,7a,8,9,9a,10b,11b-decahydro-2a,5a,7a,10b-tetramethyl-, (2aR,5aS ,5bS,6aS,7aS,8R,9aR,10aR,10bS,11bS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 690.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.7±6.0 kJ/mol
Flash Point: 239.9±25.0 °C
Index of Refraction: 1.672
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.03
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.96
Polar Surface Area: 98 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 304.7±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-012 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):  2595
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1025.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -16.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2738
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1782  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5812  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5465
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8035
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 16.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.5780 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.256250 E-17 cm3/molecule-sec
      Half-Life =     0.086 Days (at 7E11 mol/cm3)
      Half-Life =      2.075 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+015  hours   (5.586E+013 days)
    Half-Life from Model Lake : 1.463E+016  hours   (6.094E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.65e-006       0.75         1000       
   Water     52.4            4.32e+003    1000       
   Soil      47.5            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr


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