ChemSpider 2D Image | Murayaquinone | C19H16O5

Murayaquinone

  • Molecular FormulaC19H16O5
  • Average mass324.327 Da
  • Monoisotopic mass324.099762 Da
  • ChemSpider ID423026

More details:

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

3-butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
3-Butyryl-1,8-dihydroxy-2-methyl-9,10-phenanthrendion [German] [ACD/IUPAC Name]
3-Butyryl-1,8-dihydroxy-2-methyl-9,10-phenanthrenedione [ACD/IUPAC Name]
3-Butyryl-1,8-dihydroxy-2-méthyl-9,10-phénanthrènedione [French] [ACD/IUPAC Name]
9,10-Phenanthrenedione, 1,8-dihydroxy-2-methyl-3-(1-oxobutyl)- [ACD/Index Name]
Murayaquinone
100843-91-2 [RN]
127457-63-0 [RN]
3-Butyryl-1,8-dihydroxy-2-methyl-phenanthrene-9,10-dione
CHEMBL179197
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS097699 [DBID]
AIDS-097699 [DBID]
Sch-68631 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 340.1±28.0 °C
Index of Refraction: 1.652
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 92.44
ACD/KOC (pH 5.5): 634.49
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 236.7±3.0 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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-013  (Modified Grain method)
    Subcooled liquid VP: 8.66E-011 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):  0.06883
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.788E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -11.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8863
   Biowin2 (Non-Linear Model)     :   0.5853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1670
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1754
 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):  1.15E-008 Pa (8.66E-011 mm Hg)
  Log Koa (Koawin est  ): 16.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  8.39E+003 
   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 =  85.1373 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1062
      Log Koc:  3.026 

 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 = 2.588 (BCF = 387)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.429E+009  hours   (2.679E+008 days)
    Half-Life from Model Lake : 7.014E+010  hours   (2.922E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.011           3.01         1000       
   Water     6.53            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  31.7            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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