ChemSpider 2D Image | 1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}ethanone | C19H22N4O3

1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}ethanone

  • Molecular FormulaC19H22N4O3
  • Average mass354.403 Da
  • Monoisotopic mass354.169189 Da
  • ChemSpider ID2176606

More details:

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

1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
1-{4-[3-(Benzylamino)-4-nitrophényl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[4-nitro-3-[(phenylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
1-[4-(3-Benzylamino-4-nitro-phenyl)-piperazin-1-yl]-ethanone
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
1-{4-[3-(BENZYLAMINO)-4-NITROPHENYL]PIPERAZIN-1-YL}ETHAN-1-ONE
1-{4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl}ethanone
1-acetyl-4-{3-(benzylamino)-4-nitrophenyl}piperazine
1-acetyl-4-{4-nitro-3-[benzylamino]phenyl}piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2547/0108426 [DBID]
AG-670/15543049 [DBID]
EU-0008560 [DBID]
ZINC04104330 [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: 613.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.6±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 339.25
    ACD/KOC (pH 5.5): 2253.88
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.29
    ACD/KOC (pH 7.4): 2254.19
    Polar Surface Area: 81 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 276.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-008 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):  30.85
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.874 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1730
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8244  (months      )
   Biowin4 (Primary Survey Model) :   3.0420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5564
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4107
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 16.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.5766 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.826E+004
      Log Koc:  4.451 

 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 = 1.352 (BCF = 22.51)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.567E+012  hours   (2.319E+011 days)
    Half-Life from Model Lake : 6.073E+013  hours   (2.53E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       7.15e-008       1.01         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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