ChemSpider 2D Image | tna | C6H4N4O6

tna

  • Molecular FormulaC6H4N4O6
  • Average mass228.119 Da
  • Monoisotopic mass228.013077 Da
  • ChemSpider ID9852

More details:






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

2,4,6-Trinitroanilin [German] [ACD/IUPAC Name]
2,4,6-Trinitroaniline [French] [ACD/IUPAC Name]
2,4,6-TRINITROANILINE [ACD/IUPAC Name]
207-703-3 [EINECS]
489-98-5 [RN]
Benzenamine, 2,4,6-trinitro- [ACD/Index Name]
tna
aniline, 2,4,6-trinitro-
Aniline, 2,4,6-trinitro- (8CI)
Benzenamine, 2,4,6-trinitro- (9CI)
More...

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

UN 0153 [DBID]
AI3-28913 [DBID]
NSC 4860 [DBID]
NSC4860 [DBID]
UN0153 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2179 (estimated with error: 83) NIST Spectra mainlib_244371, replib_80038
    • Retention Index (Lee):

      337.56 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 489985; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 433.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±27.3 °C
Index of Refraction: 1.718
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.65
ACD/KOC (pH 5.5): 334.98
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.65
ACD/KOC (pH 7.4): 334.98
Polar Surface Area: 163 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 97.2±3.0 dyne/cm
Molar Volume: 127.2±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-014  (Modified Grain method)
    Subcooled liquid VP: 3.68E-012 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):  9.01e+004
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1722.7 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 :   7.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.090E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -19.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2054
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2187  (months      )
   Biowin4 (Primary Survey Model) :   3.1920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4952
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4984
 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):  4.91E-010 Pa (3.68E-012 mm Hg)
  Log Koa (Koawin est  ): 18.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+003 
       Octanol/air (Koa) model:  2.39E+006 
   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 =   0.0052 E-12 cm3/molecule-sec
      Half-Life =  2051.261 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    :  306.5
      Log Koc:  2.486 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+018  hours   (5.216E+016 days)
    Half-Life from Model Lake : 1.366E+019  hours   (5.69E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.15e-009       4.92e+004    1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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