ChemSpider 2D Image | 1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone | C22H28N4O3

1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone

  • Molecular FormulaC22H28N4O3
  • Average mass396.483 Da
  • Monoisotopic mass396.216156 Da
  • ChemSpider ID2596762

More details:

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

1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-{4-[3-(Benzylamino)-4-nitrophényl]-1-pipérazinyl}-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 2,2-dimethyl-1-[4-[4-nitro-3-[(phenylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
1-[4-(3-Benzylamino-4-nitro-phenyl)-piperazin-1-yl]-2,2-dimethyl-propan-1-one
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
1-{4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl}-2,2-dimethylpropan-1-one
2,2-dimethyl-1-(4-{4-nitro-3-[benzylamino]phenyl}piperazinyl)propan-1-one
443668-24-4 [RN]

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

A3084/0130470 [DBID]
ZINC04187939 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 619.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.5±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2330.32
    ACD/KOC (pH 5.5): 8952.72
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2331.01
    ACD/KOC (pH 7.4): 8955.38
    Polar Surface Area: 81 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 325.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-011  (Modified Grain method)
    Subcooled liquid VP: 4.97E-009 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):  1.17
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -13.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0310
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5193  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6131
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9041
 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):  6.63E-007 Pa (4.97E-009 mm Hg)
  Log Koa (Koawin est  ): 17.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53 
       Octanol/air (Koa) model:  1.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.0658 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.245E+005
      Log Koc:  5.095 

 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 = 2.401 (BCF = 251.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+012  hours   (1.047E+011 days)
    Half-Life from Model Lake : 2.741E+013  hours   (1.142E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       2.08e-007       1            1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

    Click to predict properties on the Chemicalize site


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