ChemSpider 2D Image | 5-(4-Benzylpiperazino)-2-nitroaniline | C17H20N4O2

5-(4-Benzylpiperazino)-2-nitroaniline

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID2044675

More details:

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

23470-43-1 [RN]
5-(4-Benzyl-1-piperazinyl)-2-nitroanilin [German] [ACD/IUPAC Name]
5-(4-Benzyl-1-piperazinyl)-2-nitroaniline [ACD/IUPAC Name]
5-(4-Benzyl-1-pipérazinyl)-2-nitroaniline [French] [ACD/IUPAC Name]
5-(4-benzylpiperazin-1-yl)-2-nitroaniline
5-(4-Benzylpiperazino)-2-nitroaniline
Benzenamine, 2-nitro-5-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
MFCD06200970 [MDL number]
[23470-43-1] [RN]
111853-51-1 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.1±30.1 °C
    Index of Refraction: 1.655
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 39.22
    ACD/KOC (pH 5.5): 340.74
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.21
    ACD/KOC (pH 7.4): 1113.88
    Polar Surface Area: 78 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 245.2±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-017  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  7.569e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1263.6 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 :   7.74E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -22.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0822
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8841  (months      )
   Biowin4 (Primary Survey Model) :   2.7161  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4678
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0618
 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):  4.01E-012 Pa (3.01E-014 mm Hg)
  Log Koa (Koawin est  ): 22.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+005 
       Octanol/air (Koa) model:  1.12E+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 = 317.4223 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.261 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    :  1.393E+005
      Log Koc:  5.144 

 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: 0.16 (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       4.94e-010       0.809        1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            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


    Advertisement