ChemSpider 2D Image | (+)-panepophenanthrin | C22H28O8

(+)-panepophenanthrin

  • Molecular FormulaC22H28O8
  • Average mass420.453 Da
  • Monoisotopic mass420.178406 Da
  • ChemSpider ID8607684

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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The Merck Index Online

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

(+)-panepophenanthrin
(1aS,1bR,3aS,5aS,6aS,7R,7aS,7bS,7cS,8R,8aS)-1b,7,8-Trihydroxy-7c-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,3-dimethyl-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-5H-bisoxireno[2,3:6,7]phenanthro[1,10- bc]furan-5-on [German] [ACD/IUPAC Name]
(1aS,1bR,3aS,5aS,6aS,7R,7aS,7bS,7cS,8R,8aS)-1b,7,8-Trihydroxy-7c-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,3-dimethyl-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-5H-bisoxireno[2,3:6,7]phenanthro[1,10- bc]furan-5-one [ACD/IUPAC Name]
(1aS,1bR,3aS,5aS,6aS,7R,7aS,7bS,7cS,8R,8aS)-1b,7,8-Trihydroxy-7c-[(1E)-3-hydroxy-3-méthyl-1-butén-1-yl]-3,3-diméthyl-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodécahydro-5H-bisoxiréno[2,3:6,7]phénanthro[1,10- bc]furan-5-one [French] [ACD/IUPAC Name]
5H-Bisoxireno[2,3:6,7]phenanthro[1,10-bc]furan-5-one, 1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-1b,7,8-trihydroxy-7c-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,3-dimethyl-, (1aS,1bR,3aS,5aS,6aS,7R,7a S,7bS,7cS,8R,8aS)- [ACD/Index Name]
panepophenanthrin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 677.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 239.5±25.0 °C
Index of Refraction: 1.668
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.33
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.33
Polar Surface Area: 132 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 275.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-015  (Modified Grain method)
    Subcooled liquid VP: 4.8E-013 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):  147.3
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4754e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.765E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -18.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9061
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6930  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5828
 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):  6.4E-011 Pa (4.8E-013 mm Hg)
  Log Koa (Koawin est  ): 19.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E+004 
       Octanol/air (Koa) model:  1.11E+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 = 172.3217 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.9216 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.713 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.481250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.268E-001  L/mol-sec
  Ka Half-Life at pH 7:     245.467  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.373 (BCF = 2.363)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.027E+016  hours   (3.761E+015 days)
    Half-Life from Model Lake : 9.847E+017  hours   (4.103E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.69e-007       1.06         1000       
   Water     40              4.32e+003    1000       
   Soil      59.9            8.64e+003    1000       
   Sediment  0.0988          3.89e+004    0          
     Persistence Time: 1.95e+003 hr

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