ChemSpider 2D Image | 7H-5,7,9,11a-Tetraazabenzo[a]fluorene-8,10-dione, 7,9-dimethyl- | C15H12N4O2

7H-5,7,9,11a-Tetraazabenzo[a]fluorene-8,10-dione, 7,9-dimethyl-

  • Molecular FormulaC15H12N4O2
  • Average mass280.281 Da
  • Monoisotopic mass280.096039 Da
  • ChemSpider ID626861

More details:

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

7,9-Dimethylpyrimido[4',5':3,4]pyrrolo[1,2-a]chinoxalin-8,10(7H,9H)-dion [German] [ACD/IUPAC Name]
7,9-Dimethylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione [ACD/IUPAC Name]
7,9-Diméthylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione [French] [ACD/IUPAC Name]
7H-5,7,9,11a-Tetraazabenzo[a]fluorene-8,10-dione, 7,9-dimethyl-
Pyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione, 7,9-dimethyl- [ACD/Index Name]
585549-66-2 [RN]
7,9-dimethyl-7,9,12-trihydroquinoxalino[1',2'-2,1]pyrrolo[3,4-d]pyrimidine-8,10-dione
7,9-Dimethyl-7H-5,7,9,11a-tetraaza-benzo[a]fluorene-8,10-dione

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

A3366/0142939 [DBID]
ZINC00117563 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.754
Molar Refractivity: 77.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 58 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 190.0±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-008 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):  11.94
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  623.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.336E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -13.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6141
   Biowin2 (Non-Linear Model)     :   0.2746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0716
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1044
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  1.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3695 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  450.9
      Log Koc:  2.654 

 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 = 1.118 (BCF = 13.11)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.941E+011  hours   (4.142E+010 days)
    Half-Life from Model Lake : 1.084E+013  hours   (4.519E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       8.61e-007       5.42         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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