ChemSpider 2D Image | 2-AMINO-4,6-DINITROTOLUENE | C7H7N3O4

2-AMINO-4,6-DINITROTOLUENE

  • Molecular FormulaC7H7N3O4
  • Average mass197.148 Da
  • Monoisotopic mass197.043655 Da
  • ChemSpider ID34123

More details:






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

2-Amino-1-methyl-4,6-dinitrobenzene
2-AMINO-4,6-DINITROTOLUENE
2-Methyl-3,5-dinitroanilin [German] [ACD/IUPAC Name]
2-Methyl-3,5-dinitroaniline [ACD/IUPAC Name]
2-Méthyl-3,5-dinitroaniline [French] [ACD/IUPAC Name]
35572-78-2 [RN]
Benzenamine, 2-methyl-3,5-dinitro- [ACD/Index Name]
"2-AMINO-4,6-DINITROTOLUENE"
"2-AMINO-4,6-DINITROTOLUENE"|"2-METHYL-3,5-DINITROANILINE"
"2-METHYL-3,5-DINITROANILINE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

189OOM840S [DBID]
MFCD00024526 [DBID]
BAS 00615829 [DBID]
BRN 2377515 [DBID]
c0459 [DBID]
CCRIS 4693 [DBID]
CCRIS 5187 [DBID]
UNII:189OOM840S [DBID]
UNII-189OOM840S [DBID]
ZERO/001257 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36204]
    • Safety:

      20/21/22 Novochemy [NC-36204]
      20/21/36/37/39 Novochemy [NC-36204]
      GHS07; GHS09 Novochemy [NC-36204]
      H304; H332; H403 Novochemy [NC-36204]
      IRRITANT Matrix Scientific 011454
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-36204]
      R22 Novochemy [NC-36204]
      Warning Novochemy [NC-36204]
    • Chemical Class:

      An amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. ChEBI CHEBI:19452
  • Gas Chromatography
    • Retention Index (Kovats):

      1896 (estimated with error: 83) NIST Spectra mainlib_292154, replib_90737
    • Retention Index (Lee):

      330.74 (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: 35572782; 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: 1.5±0.1 g/cm3
Boiling Point: 405.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.2±27.3 °C
Index of Refraction: 1.656
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.71
ACD/KOC (pH 5.5): 249.90
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.71
ACD/KOC (pH 7.4): 249.90
Polar Surface Area: 118 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 131.7±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.47E-011 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):  9.147e+004
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -18.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1691
   Biowin2 (Non-Linear Model)     :   0.0255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1740
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6561
 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):  1.13E-008 Pa (8.47E-011 mm Hg)
  Log Koa (Koawin est  ): 18.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  2.9E+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 =   2.6011 E-12 cm3/molecule-sec
      Half-Life =     4.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.345 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    :  430.5
      Log Koc:  2.634 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.107E+016  hours   (3.795E+015 days)
    Half-Life from Model Lake : 9.935E+017  hours   (4.14E+016 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       1.9e-009        98.7         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr




                    

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