ChemSpider 2D Image | 2,4,7,9-Tetranitrobenzotriazolo[2,1-a]benzotriazol-5-ium-6-ide | C12H4N8O8

2,4,7,9-Tetranitrobenzotriazolo[2,1-a]benzotriazol-5-ium-6-ide

  • Molecular FormulaC12H4N8O8
  • Average mass388.209 Da
  • Monoisotopic mass388.015198 Da
  • ChemSpider ID3599873

More details:

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

1,3,8,10-Tetranitrobenzotriazolo[2,1-a]benzotriazol-11-ium-6-ide
2,4,7,9-Tetranitrobenzotriazolo[2,1-a]benzotriazol-5-ium-6-id [German] [ACD/IUPAC Name]
2,4,7,9-Tetranitrobenzotriazolo[2,1-a]benzotriazol-5-ium-6-ide [ACD/IUPAC Name]
2,4,7,9-Tétranitrobenzotriazolo[2,1-a]benzotriazol-5-ium-6-ide [French] [ACD/IUPAC Name]
6H-[1,2,3]Benzotriazolo[2,1-a][1,2,3]benzotriazol-11-ium, 1,3,8,10-tetranitro-, inner salt
6H-[1,2,3]Benzotriazolo[2,1-a][1,2,3]benzotriazol-5-ium, 2,4,7,9-tetranitro-, inner salt [ACD/Index Name]
1313049-80-7 [RN]
2,4,7,9-tetranitro-5,6-dihydrobenzotriazolo[2,1-a]benzotriazole

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

BAS 05497204 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 16
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations:
    ACD/LogP:
    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: 205 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-022  (Modified Grain method)
    Subcooled liquid VP: 7.42E-019 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):  875.4
       log Kow used: -1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -27.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3529
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8303  (months      )
   Biowin4 (Primary Survey Model) :   2.9610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9850
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6255
 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):  9.89E-017 Pa (7.42E-019 mm Hg)
  Log Koa (Koawin est  ): 26.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E+010 
       Octanol/air (Koa) model:  2.06E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0647 E-12 cm3/molecule-sec
      Half-Life =   165.286 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.921E+005
      Log Koc:  5.593 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.342E+026  hours   (1.809E+025 days)
    Half-Life from Model Lake : 4.737E+027  hours   (1.974E+026 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       1.07e-010       3.97e+003    1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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