ChemSpider 2D Image | 1-Methyl-4-(3-nitro-2-pyridinyl)piperazine | C10H14N4O2

1-Methyl-4-(3-nitro-2-pyridinyl)piperazine

  • Molecular FormulaC10H14N4O2
  • Average mass222.244 Da
  • Monoisotopic mass222.111679 Da
  • ChemSpider ID2045199

More details:

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

1-Methyl-4-(3-nitro-2-pyridinyl)piperazin [German] [ACD/IUPAC Name]
1-Methyl-4-(3-nitro-2-pyridinyl)piperazine [ACD/IUPAC Name]
1-Méthyl-4-(3-nitro-2-pyridinyl)pipérazine [French] [ACD/IUPAC Name]
1-methyl-4-(3-nitropyridin-2-yl)piperazine
5028-15-9 [RN]
Piperazine, 1-methyl-4-(3-nitro-2-pyridinyl)- [ACD/Index Name]
[5028-15-9] [RN]
4-methyl-1-(3-nitro(2-pyridyl))piperazine
Abbypharma ap-11-12365
methylnitropyridinylpiperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 359.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.1±27.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.06
    ACD/KOC (pH 5.5): 22.26
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.53
    ACD/KOC (pH 7.4): 116.60
    Polar Surface Area: 65 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 177.8±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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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: -1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.317E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -20.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0762
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9820  (months      )
   Biowin4 (Primary Survey Model) :   2.9309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0605
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9562
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 19.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  1.14E+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 = 115.9466 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 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    :  2041
      Log Koc:  3.310 

 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: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+019  hours   (1.027E+018 days)
    Half-Life from Model Lake : 2.688E+020  hours   (1.12E+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       2.86e-012       2.21         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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