ChemSpider 2D Image | 1,7-Dihydroxy-5a-methyl-12,12a-dihydro-5H-dibenzo[b,h]fluorene-5,6,11,13(5aH)-tetrone | C22H14O6

1,7-Dihydroxy-5a-methyl-12,12a-dihydro-5H-dibenzo[b,h]fluorene-5,6,11,13(5aH)-tetrone

  • Molecular FormulaC22H14O6
  • Average mass374.343 Da
  • Monoisotopic mass374.079041 Da
  • ChemSpider ID4440578

More details:

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

1,7-Dihydroxy-5a-methyl-12,12a-dihydro-5H-dibenzo[b,h]fluoren-5,6,11,13(5aH)-tetron [German] [ACD/IUPAC Name]
1,7-Dihydroxy-5a-methyl-12,12a-dihydro-5H-dibenzo[b,h]fluorene-5,6,11,13(5aH)-tetrone [ACD/IUPAC Name]
1,7-Dihydroxy-5a-méthyl-12,12a-dihydro-5H-dibenzo[b,h]fluorène-5,6,11,13(5aH)-tétrone [French] [ACD/IUPAC Name]
5H-Dibenzo[b,h]fluorene-5,6,11,13(5aH)-tetrone, 12,12a-dihydro-1,7-dihydroxy-5a-methyl- [ACD/Index Name]
Zeylanon
zeylanone

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

AIDS231687 [DBID]
AIDS-231687 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 704.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 393.6±29.4 °C
Index of Refraction: 1.752
Molar Refractivity: 94.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2429.65
ACD/KOC (pH 5.5): 9035.28
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 373.31
ACD/KOC (pH 7.4): 1388.27
Polar Surface Area: 109 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 88.9±5.0 dyne/cm
Molar Volume: 231.8±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-015  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  13.83
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  789.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -15.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1826  (months      )
   Biowin4 (Primary Survey Model) :   3.1447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3474
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6370
 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):  1.61E-010 Pa (1.21E-012 mm Hg)
  Log Koa (Koawin est  ): 19.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+004 
       Octanol/air (Koa) model:  4.71E+006 
   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 =  46.6948 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1.545E+005
      Log Koc:  5.189 

 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 = 1.240 (BCF = 17.38)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.183E+014  hours   (9.094E+012 days)
    Half-Life from Model Lake : 2.381E+015  hours   (9.921E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       3.14e-005       4.48         1000       
   Water     9.01            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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