ChemSpider 2D Image | 2,6-DIAMINO-4-NITROTOLUENE | C7H9N3O2

2,6-DIAMINO-4-NITROTOLUENE

  • Molecular FormulaC7H9N3O2
  • Average mass167.165 Da
  • Monoisotopic mass167.069473 Da
  • ChemSpider ID82774

More details:






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

1,3-Benzenediamine, 2-methyl-5-nitro- [ACD/Index Name]
2,6-diamino-1-methyl-4-nitrobenzene
2,6-DIAMINO-4-NITROTOLUENE
261-669-4 [EINECS]
2-Methyl-5-nitro-1,3-benzenediamine [ACD/IUPAC Name]
2-Méthyl-5-nitro-1,3-benzènediamine [French] [ACD/IUPAC Name]
2-Methyl-5-nitro-1,3-benzoldiamin [German] [ACD/IUPAC Name]
2-methyl-5-nitrobenzene-1,3-diamine
59229-75-3 [RN]
"2,6-DIAMINO-4-NITROTOLUENE"
More...

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

c0462 [DBID]
CCRIS 5188 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 432.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.4±27.3 °C
Index of Refraction: 1.679
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 74.89
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.93
ACD/KOC (pH 7.4): 75.07
Polar Surface Area: 98 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 122.1±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) =  -2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 2.13E-010 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: -2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26379 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.890E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.23  (KowWin est)
  Log Kaw used:  -19.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2547
   Biowin2 (Non-Linear Model)     :   0.0681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0549
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7199
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 17.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  4.37E+004 
   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 = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  604.6
      Log Koc:  2.781 

 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: -2.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.374E+017  hours   (3.906E+016 days)
    Half-Life from Model Lake : 1.023E+019  hours   (4.261E+017 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       6.59e-011       1.28         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site