ChemSpider 2D Image | 3-Nitro-1H-pyrazole-4-carboxamide | C4H4N4O3

3-Nitro-1H-pyrazole-4-carboxamide

  • Molecular FormulaC4H4N4O3
  • Average mass156.100 Da
  • Monoisotopic mass156.028336 Da
  • ChemSpider ID10448410

More details:






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

1H-Pyrazole-4-carboxamide, 3-nitro- [ACD/Index Name]
3-Nitro-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
3-Nitro-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
3-Nitro-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxamide,3-nitro-
39205-91-9 [RN]
3-nitropyrazole-4-carboxamide
5-nitro-1H-pyrazole-4-carboxamide
AGN-PC-0NKJGQ
AGN-PC-0O9SWG
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.7±0.1 g/cm3
    Boiling Point: 460.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±23.2 °C
    Index of Refraction: 1.672
    Molar Refractivity: 34.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.14
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.24
    ACD/LogD (pH 7.4): -1.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 118 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 102.1±3.0 dyne/cm
    Molar Volume: 91.5±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) =  -3.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  550.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.68E-014  (Modified Grain method)
        Subcooled liquid VP: 5.1E-012 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):  1e+006
           log Kow used: -3.58 (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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.66E-024  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.540E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.58  (KowWin est)
      Log Kaw used:  -22.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.588
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8829
       Biowin2 (Non-Linear Model)     :   0.9698
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7978  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8265  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3703
       Biowin6 (MITI Non-Linear Model):   0.3211
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2649
     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):  6.8E-010 Pa (5.1E-012 mm Hg)
      Log Koa (Koawin est  ): 18.588
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.41E+003 
           Octanol/air (Koa) model:  9.51E+005 
       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 =   5.2442 E-12 cm3/molecule-sec
          Half-Life =     2.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.475 Hrs
       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    :  10
          Log Koc:  1.000 
    
     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: -3.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.66E-024 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.421E+020  hours   (1.842E+019 days)
        Half-Life from Model Lake : 4.823E+021  hours   (2.009E+020 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.07e-011       49           1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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