ChemSpider 2D Image | TATB | C6H6N6O6


  • Molecular FormulaC6H6N6O6
  • Average mass258.148 Da
  • Monoisotopic mass258.034882 Da
  • ChemSpider ID17272

More details:

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

1,3,5-Benzenetriamine, 2,4,6-trinitro- [ACD/Index Name]
2,4,6-triamino-1,3,5- trinitrobenzene
2,4,6-Trinitro-1,3,5-benzenetriamine [ACD/IUPAC Name]
2,4,6-Trinitro-1,3,5-benzènetriamine [French] [ACD/IUPAC Name]
2,4,6-Trinitro-1,3,5-benzoltriamin [German] [ACD/IUPAC Name]
221-297-5 [EINECS]

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

BRN 2225411 [DBID]
NSC 243156 [DBID]
NSC243156 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 669.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 358.7±30.1 °C
Index of Refraction: 1.844
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.75
ACD/KOC (pH 5.5): 938.48
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.75
ACD/KOC (pH 7.4): 938.48
Polar Surface Area: 216 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 137.4±3.0 dyne/cm
Molar Volume: 131.8±3.0 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) =  -2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-017  (Modified Grain method)
    Subcooled liquid VP: 7.67E-015 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):  1e+006
       log Kow used: -2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2293.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.194E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.93  (KowWin est)
  Log Kaw used:  -21.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6872
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8824  (months      )
   Biowin4 (Primary Survey Model) :   2.9319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9164
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 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):  1.02E-012 Pa (7.67E-015 mm Hg)
  Log Koa (Koawin est  ): 18.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+006 
       Octanol/air (Koa) model:  6.19E+005 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   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    :  873.2
      Log Koc:  2.941 

 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: -2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.268E+019  hours   (3.445E+018 days)
    Half-Life from Model Lake : 9.019E+020  hours   (3.758E+019 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       3.05e-008       1.28         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr


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