ChemSpider 2D Image | (4E)-4-{[(4-Methyl-1-piperazinyl)amino]methylene}-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one | C21H22N6O3

(4E)-4-{[(4-Methyl-1-piperazinyl)amino]methylene}-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC21H22N6O3
  • Average mass406.438 Da
  • Monoisotopic mass406.175354 Da
  • ChemSpider ID4660066

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-{[(4-Methyl-1-piperazinyl)amino]methylen}-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-{[(4-Methyl-1-piperazinyl)amino]methylene}-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-{[(4-Méthyl-1-pipérazinyl)amino]méthylène}-2-(4-nitrophényl)-5-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-4-[[(4-methyl-1-piperazinyl)amino]methylene]-2-(4-nitrophenyl)-5-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-[[(4-methylpiperazin-1-yl)amino]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
(4E)-4-{[(4-methylpiperazin-1-yl)amino]methylidene}-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
(4E)-4-{[(4-METHYLPIPERAZIN-1-YL)AMINO]METHYLIDENE}-2-(4-NITROPHENYL)-5-PHENYLPYRAZOL-3-ONE
2-{4-nitrophenyl}-4-{[(4-methyl-1-piperazinyl)amino]methylene}-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
4-[(4-Methyl-piperazin-1-ylamino)-methylene]-2-(4-nitro-phenyl)-5-phenyl-2,4-dihydro-pyrazol-3-one
4-{[(4-Methyl-1-piperazinyl)amino]methylene}-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12346199 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 545.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.9±32.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 113.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): -0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 3.99
    ACD/KOC (pH 7.4): 74.88
    Polar Surface Area: 97 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 59.1±7.0 dyne/cm
    Molar Volume: 299.9±7.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.49E-010 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):  24.39
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -18.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1718
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8986  (months      )
   Biowin4 (Primary Survey Model) :   2.8698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9830
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7267
 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):  1.99E-008 Pa (1.49E-010 mm Hg)
  Log Koa (Koawin est  ): 20.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  151 
       Octanol/air (Koa) model:  3.17E+007 
   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 = 197.0975 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.406E+005
      Log Koc:  5.381 

 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 = 0.805 (BCF = 6.378)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.984E+016  hours   (2.91E+015 days)
    Half-Life from Model Lake : 7.619E+017  hours   (3.175E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.28e-009       1.29         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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