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Search term: UEQQGROYAPCKBX (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 7a,13-Diaza-benzo[de]naphthacene-7,8-dione | C19H10N2O2


  • Molecular FormulaC19H10N2O2
  • Average mass298.295 Da
  • Monoisotopic mass298.074219 Da
  • ChemSpider ID725567

More details:

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

7H,9H-Benz[4,5]isoquino[1,2-b]quinazoline-7,9-dione [ACD/Index Name]
7H,9H-Benzo[4,5]isochinolino[1,2-b]chinazolin-7,9-dion [German] [ACD/IUPAC Name]
7H,9H-Benzo[4,5]isoquinoléino[1,2-b]quinazoline-7,9-dione [French] [ACD/IUPAC Name]
7H,9H-Benzo[4,5]isoquinolino[1,2-b]quinazoline-7,9-dione [ACD/IUPAC Name]

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

BAS 00431319 [DBID]
ZINC00353709 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 564.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.5±25.4 °C
Index of Refraction: 1.776
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.19
ACD/KOC (pH 5.5): 1853.86
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.19
ACD/KOC (pH 7.4): 1853.86
Polar Surface Area: 50 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 205.9±7.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  1.049
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.739E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6055
   Biowin2 (Non-Linear Model)     :   0.2267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 12.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8862 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.211E+004
      Log Koc:  4.083 

 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 = 1.976 (BCF = 94.7)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.603E+007  hours   (3.168E+006 days)
    Half-Life from Model Lake : 8.294E+008  hours   (3.456E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0687          8.89         1000       
   Water     12.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.89            8.1e+003     0          
     Persistence Time: 1.61e+003 hr


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