ChemSpider 2D Image | 2-Methyl-5-(4-methyl-1-piperazinyl)-4-nitroaniline | C12H18N4O2

2-Methyl-5-(4-methyl-1-piperazinyl)-4-nitroaniline

  • Molecular FormulaC12H18N4O2
  • Average mass250.297 Da
  • Monoisotopic mass250.142975 Da
  • ChemSpider ID2176732

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

2-Methyl-5-(4-methyl-1-piperazinyl)-4-nitroanilin [German] [ACD/IUPAC Name]
2-Methyl-5-(4-methyl-1-piperazinyl)-4-nitroaniline [ACD/IUPAC Name]
2-Méthyl-5-(4-méthyl-1-pipérazinyl)-4-nitroaniline [French] [ACD/IUPAC Name]
Benzenamine, 2-methyl-5-(4-methyl-1-piperazinyl)-4-nitro- [ACD/Index Name]
[2-methyl-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]amine
1-{5-amino-2-nitro-4-methylphenyl}-4-methylpiperazine
2-methyl-5-(4-methylpiperazin-1-yl)-4-nitroaniline
2-methyl-5-(4-methylpiperazinyl)-4-nitrophenylamine
347355-95-7 [RN]
AC1MEG4E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2546/0108381 [DBID]
AG-670/15543019 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 456.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.8±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 70.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.23
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 7.31
    ACD/KOC (pH 7.4): 119.57
    Polar Surface Area: 78 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 203.2±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) =  -1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-014  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  1e+006
       log Kow used: -1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.00  (KowWin est)
  Log Kaw used:  -21.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0383
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9244  (months      )
   Biowin4 (Primary Survey Model) :   2.7322  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2349
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1514
 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):  7.6E-010 Pa (5.7E-012 mm Hg)
  Log Koa (Koawin est  ): 20.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+003 
       Octanol/air (Koa) model:  5.66E+007 
   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 = 310.1369 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.831 Min
   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    :  5466
      Log Koc:  3.738 

 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: -1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.756E+019  hours   (3.648E+018 days)
    Half-Life from Model Lake : 9.552E+020  hours   (3.98E+019 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       3.01e-011       0.828        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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