ChemSpider 2D Image | 1-(4-Methyl-1-piperazinyl)-2-(4-nitro-1H-pyrazol-1-yl)ethanone | C10H15N5O3

1-(4-Methyl-1-piperazinyl)-2-(4-nitro-1H-pyrazol-1-yl)ethanone

  • Molecular FormulaC10H15N5O3
  • Average mass253.258 Da
  • Monoisotopic mass253.117493 Da
  • ChemSpider ID625605

More details:






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

1-(4-Methyl-1-piperazinyl)-2-(4-nitro-1H-pyrazol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(4-Methyl-1-piperazinyl)-2-(4-nitro-1H-pyrazol-1-yl)ethanone [ACD/IUPAC Name]
1-(4-Méthyl-1-pipérazinyl)-2-(4-nitro-1H-pyrazol-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methyl-1-piperazinyl)-2-(4-nitro-1H-pyrazol-1-yl)- [ACD/Index Name]
1-({4-nitro-1H-pyrazol-1-yl}acetyl)-4-methylpiperazine
1-(4-methylpiperazin-1-yl)-2-(4-nitro-1H-pyrazol-1-yl)ethan-1-one
1-(4-methylpiperazin-1-yl)-2-(4-nitro-1H-pyrazol-1-yl)ethanone
1-(4-methylpiperazin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
1-(4-methylpiperazinyl)-2-(4-nitropyrazolyl)ethan-1-one
1-methyl-4-[(4-nitro-1H-pyrazol-1-yl)acetyl]piperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 452.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.5±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 64.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.02
    ACD/LogD (pH 5.5): -1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.26
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.58
    Polar Surface Area: 87 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 64.1±7.0 dyne/cm
    Molar Volume: 175.5±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) =  -0.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  396.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  164.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.79E-007  (Modified Grain method)
        Subcooled liquid VP: 1.02E-005 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):  1755
           log Kow used: -0.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.60E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.196E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.69  (KowWin est)
      Log Kaw used:  -14.569  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.879
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3268
       Biowin2 (Non-Linear Model)     :   0.0674
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1609  (months      )
       Biowin4 (Primary Survey Model) :   3.2914  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0419
       Biowin6 (MITI Non-Linear Model):   0.0040
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7452
     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):  0.00136 Pa (1.02E-005 mm Hg)
      Log Koa (Koawin est  ): 13.879
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00221 
           Octanol/air (Koa) model:  18.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0738 
           Mackay model           :  0.15 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 118.2530 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.085 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  139.7
          Log Koc:  2.145 
    
     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: -0.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.412E+013  hours   (5.882E+011 days)
        Half-Life from Model Lake :  1.54E+014  hours   (6.417E+012 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       8.45e-010       2.17         1000       
       Water     49.4            1.44e+003    1000       
       Soil      50.5            2.88e+003    1000       
       Sediment  0.0961          1.3e+004     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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