ChemSpider 2D Image | Cochlioquinone B | C28H40O6

Cochlioquinone B

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID158369

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,4aR,6aR,12aR,12bR)-3-(2-Hydroxy-2-propanyl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxo-2-hexanyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthen-8,11-dion [German] [ACD/IUPAC Name]
(3R,4aR,6aR,12aR,12bR)-3-(2-Hydroxy-2-propanyl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxo-2-hexanyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione [ACD/IUPAC Name]
(3R,4aR,6aR,12aR,12bR)-3-(2-Hydroxy-2-propanyl)-6a,12b-diméthyl-9-[(2S,4S)-4-méthyl-3-oxo-2-hexanyl]-1,2,3,4a,5,6,6a,12,12a,12b-décahydropyrano[3,2-a]xanthène-8,11-dione [French] [ACD/IUPAC Name]
(3R,4aR,6aR,12aR,12bR)-9-[(1S,3S)-1,3-Dimethyl-2-oxopentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethylpyrano[3,2-a]xanthene-8,11-dione
32450-26-3 [RN]
Cochlioquinone B
Pyrano[3,2-a]xanthene-8,11-dione, 9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-, (3R,4aR,6aR,12aR,12bR)- [ACD/Index Name]
(2R,4AR,4BR,10AR,12AR)-2-(2-HYDROXYPROPAN-2-YL)-4A,10A-DIMETHYL-8-[(2S,4S)-4-METHYL-3-OXOHEXAN-2-YL]-2,3,4,4A,4B,5,6,9,10A,11,12,12A-DODECAHYDRO-1,10-DIOXATETRAPHENE-6,9-DIONE
(2R,4AR,4BR,10AR,12AR)-2-(2-HYDROXYPROPAN-2-YL)-4A,10A-DIMETHYL-8-[(2S,4S)-4-METHYL-3-OXOHEXAN-2-YL]-2,3,4,4B,5,11,12,12A-OCTAHYDRO-1,10-DIOXATETRAPHENE-6,9-DIONE
(3R,4aR,6aR,12aR,12bR)-9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-pyrano[3,2-a]xanthene-8,11-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 184.2±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2674.43
ACD/KOC (pH 5.5): 9881.14
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2674.43
ACD/KOC (pH 7.4): 9881.14
Polar Surface Area: 90 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 402.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-014  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  5.419
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.708E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -16.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7035
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6194  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0418
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2747
 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):  6.11E-010 Pa (4.58E-012 mm Hg)
  Log Koa (Koawin est  ): 19.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+003 
       Octanol/air (Koa) model:  2.06E+007 
   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 = 130.9922 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.030 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    :  276.2
      Log Koc:  2.441 

 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 = 1.830 (BCF = 67.59)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.233E+015  hours   (9.304E+013 days)
    Half-Life from Model Lake : 2.436E+016  hours   (1.015E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.29e-007       1.32         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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