ChemSpider 2D Image | 5H-1,5,7,9a-Tetraazafluorene-6,8-dione, 5,7-dimethyl- | C11H10N4O2

5H-1,5,7,9a-Tetraazafluorene-6,8-dione, 5,7-dimethyl-

  • Molecular FormulaC11H10N4O2
  • Average mass230.223 Da
  • Monoisotopic mass230.080383 Da
  • ChemSpider ID619047

More details:

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

1,3-Dimethylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1,3-Dimethylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1,3-Diméthylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
5H-1,5,7,9a-Tetraazafluorene-6,8-dione, 5,7-dimethyl-
Pyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione, 1,3-dimethyl- [ACD/Index Name]
1,3-dimethyl-1,3,6-trihydropyridazino[1',6'-2,1]pyrrolo[3,4-d]pyrimidine-2,4-dione
1,3-dimethylpyrimido[1,2]pyrrolo[4,5-b]pyridazine-2,4-dione
5,7-Dimethyl-5H-1,5,7,9a-tetraaza-fluorene-6,8-dione
663929-06-4 [RN]

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

A2943/0123942 [DBID]
MLS000062821 [DBID]
SDCCGMLS-0038237.P002 [DBID]
SMR000073710 [DBID]
ZINC00099908 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 61.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.87
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: 24.5±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 154.1±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-008  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  1.217e+004
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9449.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -11.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6375
   Biowin2 (Non-Linear Model)     :   0.4317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0559
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3171
 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):  0.000379 Pa (2.84E-006 mm Hg)
  Log Koa (Koawin est  ): 10.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00792 
       Octanol/air (Koa) model:  0.00793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  0.388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1842 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.08
      Log Koc:  1.793 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.413E+010  hours   (5.888E+008 days)
    Half-Life from Model Lake : 1.542E+011  hours   (6.424E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.21e-006       5.26         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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