ChemSpider 2D Image | murrayaquinone A | C13H9NO2

murrayaquinone A

  • Molecular FormulaC13H9NO2
  • Average mass211.216 Da
  • Monoisotopic mass211.063324 Da
  • ChemSpider ID113108

More details:

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Natural Product Updates

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

1H-Carbazole-1,4(9H)-dione, 3-methyl- [ACD/Index Name]
3-Methyl-1H-carbazol-1,4(9H)-dion [German] [ACD/IUPAC Name]
3-Methyl-1H-carbazole-1,4(9H)-dione [ACD/IUPAC Name]
3-Méthyl-1H-carbazole-1,4(9H)-dione [French] [ACD/IUPAC Name]
murrayaquinone A
100108-66-5 [RN]
1H-Carbazole-1,4(9H)-dione,3-methyl-
3-METHYL-4,9-DIHYDRO-1H-CARBAZOLE-1,4-DIONE
3-METHYL-9H-CARBAZOLE-1,4-DIONE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL396171/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_018838 [DBID]
NSC654274 [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: 444.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.9±35.1 °C
Index of Refraction: 1.712
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 26.04
ACD/KOC (pH 5.5): 358.84
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 26.04
ACD/KOC (pH 7.4): 358.84
Polar Surface Area: 50 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 153.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 8.46E-006 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):  441.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.883 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6606
   Biowin2 (Non-Linear Model)     :   0.2897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3587
   Biowin6 (MITI Non-Linear Model):   0.2015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4825
 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):  0.00113 Pa (8.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0876 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9539 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.835 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
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.1
      Log Koc:  2.212 

 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 = 0.208 (BCF = 1.614)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+009  hours   (6.993E+007 days)
    Half-Life from Model Lake : 1.831E+010  hours   (7.629E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       4.97e-006       3.19         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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