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ChemSpider 2D Image | 5,6,6a,11-tetraaza-benzo[a]fluorene | C13H8N4

5,6,6a,11-tetraaza-benzo[a]fluorene

  • Molecular FormulaC13H8N4
  • Average mass220.229 Da
  • Monoisotopic mass220.074890 Da
  • ChemSpider ID251234

More details:

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

5,6,6a,11-tetraaza-benzo[a]fluorene
Benzimidazo[1,2-c][1,2,3]benzotriazin [German] [ACD/IUPAC Name]
Benzimidazo[1,2-c][1,2,3]benzotriazine [ACD/Index Name] [ACD/IUPAC Name]
Benzimidazo[1,2-c][1,2,3]benzotriazine [French] [ACD/Index Name] [ACD/IUPAC Name]
239-49-6 [RN]
24044-50-6 [RN]
benzimidazolo[1,2-c][1,2,3]benzotriazine
benzimidazolo[1,2-e]benzo[d]1,2,3-triazine

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

BAS 00566708 [DBID]
MLS000105932 [DBID]
NSC141655 [DBID]
SMR000102906 [DBID]
ZINC00063369 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.801
    Molar Refractivity: 65.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.26
    ACD/KOC (pH 5.5): 1441.08
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.89
    ACD/KOC (pH 7.4): 1454.01
    Polar Surface Area: 43 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 63.1±7.0 dyne/cm
    Molar Volume: 152.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.75E-007 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):  46.39
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -8.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0146
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9131  (months      )
   Biowin4 (Primary Survey Model) :   2.8278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.000117 Pa (8.75E-007 mm Hg)
  Log Koa (Koawin est  ): 10.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.0193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0001 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.388E+004
      Log Koc:  4.142 

 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 = 0.886 (BCF = 7.693)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.434E+007  hours   (1.014E+006 days)
    Half-Life from Model Lake : 2.655E+008  hours   (1.106E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.000562        9.17         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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