ChemSpider 2D Image | N-Benzyl-2-nitro-5-(1-piperazinyl)aniline | C17H20N4O2

N-Benzyl-2-nitro-5-(1-piperazinyl)aniline

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID2051860

More details:

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

346704-07-2 [RN]
Benzenemethanamine, N-[2-nitro-5-(1-piperazinyl)phenyl]- [ACD/Index Name]
N-Benzyl-2-nitro-5-(1-piperazinyl)anilin [German] [ACD/IUPAC Name]
N-Benzyl-2-nitro-5-(1-piperazinyl)aniline [ACD/IUPAC Name]
N-Benzyl-2-nitro-5-(1-pipérazinyl)aniline [French] [ACD/IUPAC Name]
N-benzyl-2-nitro-5-(piperazin-1-yl)aniline
(2-nitro-5-piperazinylphenyl)benzylamine
1-{3-(benzylamino)-4-nitrophenyl}piperazine
AC1MCJX3
AGN-PC-0KKU5J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4141/0176469 [DBID]
AG-670/12382002 [DBID]
EU-0037786 [DBID]
ZERO/006276 [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: 549.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.9±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.92
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 33.83
    ACD/KOC (pH 7.4): 215.73
    Polar Surface Area: 73 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 249.7±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-017  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  7.05e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.176E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -22.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4413
   Biowin2 (Non-Linear Model)     :   0.0652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1633  (months      )
   Biowin4 (Primary Survey Model) :   3.0474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3497
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8096
 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):  5.43E-012 Pa (4.07E-014 mm Hg)
  Log Koa (Koawin est  ): 22.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+005 
       Octanol/air (Koa) model:  1.23E+010 
   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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+021  hours   (5.58E+019 days)
    Half-Life from Model Lake : 1.461E+022  hours   (6.087E+020 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       3.6e-010        0.816        1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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