ChemSpider 2D Image | 5-(4-Ethyl-1-piperazinyl)-2-nitro-N-(2-phenylethyl)aniline | C20H26N4O2

5-(4-Ethyl-1-piperazinyl)-2-nitro-N-(2-phenylethyl)aniline

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID2221111

More details:

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

5-(4-Ethyl-1-piperazinyl)-2-nitro-N-(2-phenylethyl)anilin [German] [ACD/IUPAC Name]
5-(4-Ethyl-1-piperazinyl)-2-nitro-N-(2-phenylethyl)aniline [ACD/IUPAC Name]
5-(4-Éthyl-1-pipérazinyl)-2-nitro-N-(2-phényléthyl)aniline [French] [ACD/IUPAC Name]
Benzeneethanamine, N-[5-(4-ethyl-1-piperazinyl)-2-nitrophenyl]- [ACD/Index Name]
5-(4-ethylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline
597545-55-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 551.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.2±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 37.24
    ACD/KOC (pH 5.5): 134.96
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1420.27
    ACD/KOC (pH 7.4): 5146.98
    Polar Surface Area: 64 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 298.8±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-017  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  2095
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.152E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -21.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1168
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7163  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5869  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4938
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2038
 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):  1.45E-012 Pa (1.09E-014 mm Hg)
  Log Koa (Koawin est  ): 23.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+006 
       Octanol/air (Koa) model:  9.84E+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 = 329.4224 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.378 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    :  6.879E+005
      Log Koc:  5.838 

 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 = 0.604 (BCF = 4.014)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.692E+020  hours   (1.538E+019 days)
    Half-Life from Model Lake : 4.027E+021  hours   (1.678E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.78e-009       0.779        1000       
   Water     32.2            4.32e+003    1000       
   Soil      67.7            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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