ChemSpider 2D Image | 2-Nitro-5-(1-piperazinyl)-N-(3-pyridinylmethyl)aniline | C16H19N5O2

2-Nitro-5-(1-piperazinyl)-N-(3-pyridinylmethyl)aniline

  • Molecular FormulaC16H19N5O2
  • Average mass313.354 Da
  • Monoisotopic mass313.153870 Da
  • ChemSpider ID2051872

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

2-Nitro-5-(1-piperazinyl)-N-(3-pyridinylmethyl)anilin [German] [ACD/IUPAC Name]
2-Nitro-5-(1-piperazinyl)-N-(3-pyridinylmethyl)aniline [ACD/IUPAC Name]
2-Nitro-5-(1-pipérazinyl)-N-(3-pyridinylméthyl)aniline [French] [ACD/IUPAC Name]
3-Pyridinemethanamine, N-[2-nitro-5-(1-piperazinyl)phenyl]- [ACD/Index Name]
(2-Nitro-5-piperazin-1-yl-phenyl)-pyridin-3-ylmethyl-amine
(2-nitro-5-piperazinylphenyl)(3-pyridylmethyl)amine
2-nitro-5-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)aniline
2-nitro-5-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)benzenamine
2-NITRO-5-(PIPERAZIN-1-YL)-N-[(PYRIDIN-3-YL)METHYL]ANILINE
2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2724/0115730 [DBID]
MLS000678801 [DBID]
SMR000269858 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.6±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 88.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 3.80
    ACD/KOC (pH 7.4): 44.54
    Polar Surface Area: 86 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 243.0±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-017  (Modified Grain method)
    Subcooled liquid VP: 2.74E-014 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: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4337e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -25.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1581
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9250  (months      )
   Biowin4 (Primary Survey Model) :   3.0223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3944
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2913
 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):  3.65E-012 Pa (2.74E-014 mm Hg)
  Log Koa (Koawin est  ): 24.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+005 
       Octanol/air (Koa) model:  6.08E+011 
   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 = 314.4223 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.493 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    :  1.586E+005
      Log Koc:  5.200 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+024  hours   (4.283E+022 days)
    Half-Life from Model Lake : 1.121E+025  hours   (4.672E+023 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       7.21e-013       0.816        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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