ChemSpider 2D Image | N-Methyl-4-nitroaniline | C7H8N2O2

N-Methyl-4-nitroaniline

  • Molecular FormulaC7H8N2O2
  • Average mass152.151 Da
  • Monoisotopic mass152.058578 Da
  • ChemSpider ID7203

More details:






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

Benzenamine, N-methyl-4-nitro- [ACD/Index Name]
N-Methyl-4-nitroanilin [German] [ACD/IUPAC Name]
N-Methyl-4-nitroaniline [ACD/IUPAC Name]
N-Méthyl-4-nitroaniline [French] [ACD/IUPAC Name]
N-METHYL-4-NITROBENZENAMINE
[100-15-2]
100-15-2 [RN]
202-823-2 [EINECS]
202-825-3 [EINECS]
4-(Methylamino)nitrobenzene
More...

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

269638_ALDRICH [DBID]
AH-034/32828028 [DBID]
AI3-00189 [DBID]
AI3-08826 [DBID]
C07555 [DBID]
CCRIS 2321 [DBID]
MFCD00007305 [DBID]
NCGC00091370-01 [DBID]
NSC 5390 [DBID]
NSC 5507 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brownish-yellow crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-51/53 Alfa Aesar A15548
      28-36/37-45-61 Alfa Aesar A15548
      6.1 Alfa Aesar A15548
      Danger Alfa Aesar A15548
      Danger Biosynth W-109374
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15548
      GHS06; GHS08 Biosynth W-109374
      H301; H311; H331; H373 Biosynth W-109374
      H301-H311-H331-H373-H411 Alfa Aesar A15548
      Harmful/Irritant/Store under inert gas SynQuest 4655-1-W0, 60491
      P261; P280; P301+P310; P311 Biosynth W-109374
      P280h-P273-P309-P310-P302+P352 Alfa Aesar A15548
      R20/21/22,R36/37/38 SynQuest 4655-1-W0, 60491
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 4655-1-W0, 60491
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T Abblis Chemicals AB1005504
      Toxic/Irritant/Light Sensitive/Keep Cold SynQuest 4655-1-W0
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 290.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.5±22.6 °C
Index of Refraction: 1.620
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.51
ACD/KOC (pH 5.5): 259.00
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.51
ACD/KOC (pH 7.4): 259.01
Polar Surface Area: 58 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 120.7±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  3.271e+005
       log Kow used: -0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -15.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4409
   Biowin2 (Non-Linear Model)     :   0.2548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3407
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3849 E-12 cm3/molecule-sec
      Half-Life =     1.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.1
      Log Koc:  2.507 

 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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+014  hours   (6.621E+012 days)
    Half-Life from Model Lake : 1.733E+015  hours   (7.223E+013 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       4.05e-009       24.7         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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