ChemSpider 2D Image | 25NHL6Y97G | C6N12O6

25NHL6Y97G

  • Molecular FormulaC6N12O6
  • Average mass336.141 Da
  • Monoisotopic mass336.006378 Da
  • ChemSpider ID56578

More details:



Featured data source



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

1,3,5-Triazido-2,4,6-trinitrobenzene [ACD/IUPAC Name]
1,3,5-Triazido-2,4,6-trinitrobenzène [French] [ACD/IUPAC Name]
1,3,5-Triazido-2,4,6-trinitrobenzol [German] [ACD/IUPAC Name]
25NHL6Y97G
29306-57-8 [RN]
Benzene, 1,3,5-triazido-2,4,6-trinitro- [ACD/Index Name]
TRINITROTRIAZIDOBENZENE
1,3,5-triazido-2,4,6-trinitro-benzene
2,4,6-Trinitro-1,3,5-triazido benzene (dry) [Forbidden]
NCGC00160463-01
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 18
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.33
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8928.52
ACD/KOC (pH 5.5): 23418.43
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8928.52
ACD/KOC (pH 7.4): 23418.43
Polar Surface Area: 175 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) =  -19.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  1155.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-036  (Modified Grain method)
    Subcooled liquid VP: 4.03E-032 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: -19.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.476E-037 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -19.21  (KowWin est)
  Log Kaw used:  -24.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0245
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1082  (months      )
   Biowin4 (Primary Survey Model) :   3.1402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6843
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0297
 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):  5.37E-030 Pa (4.03E-032 mm Hg)
  Log Koa (Koawin est  ): 5.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+023 
       Octanol/air (Koa) model:  8.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  6.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0002 E-12 cm3/molecule-sec
      Half-Life = 54003.376 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    :  10
      Log Koc:  1.000 

 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: -19.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.517E+023  hours   (1.049E+022 days)
    Half-Life from Model Lake : 2.746E+024  hours   (1.144E+023 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       0.783           1.3e+006     1000       
   Water     50.2            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  0.0976          1.3e+004     0          
     Persistence Time: 1.06e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement