ChemSpider 2D Image | 5-Chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide | C13H13ClN4O3

5-Chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide

  • Molecular FormulaC13H13ClN4O3
  • Average mass308.720 Da
  • Monoisotopic mass308.067627 Da
  • ChemSpider ID2679910

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

5-Chlor-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide [ACD/IUPAC Name]
5-Chloro-N-[(1-éthyl-1H-pyrazol-4-yl)méthyl]-2-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-nitro- [ACD/Index Name]
(5-chloro-2-nitrophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]carboxamide
524930-86-7 [RN]
5-Chloro-N-(1-ethyl-1H-pyrazol-4-ylmethyl)-2-nitro-benzamide
5-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-2-nitrobenzamide
AC1MPKZB
AGN-PC-0KUDW0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41026596 [DBID]
ZINC02767471 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.3±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 78.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.56
    ACD/KOC (pH 5.5): 411.74
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.56
    ACD/KOC (pH 7.4): 411.83
    Polar Surface Area: 93 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 216.2±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) =  2.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.74E-010  (Modified Grain method)
        Subcooled liquid VP: 7.03E-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):  34.03
           log Kow used: 2.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  165.62 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.23E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.043E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.48  (KowWin est)
      Log Kaw used:  -12.040  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.520
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3233
       Biowin2 (Non-Linear Model)     :   0.0389
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0865  (months      )
       Biowin4 (Primary Survey Model) :   3.3340  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2259
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8862
     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):  9.37E-006 Pa (7.03E-008 mm Hg)
      Log Koa (Koawin est  ): 14.520
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.32 
           Octanol/air (Koa) model:  81.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.92 
           Mackay model           :  0.962 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  99.9575 E-12 cm3/molecule-sec
          Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.284 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1056
          Log Koc:  3.024 
    
     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 = 1.208 (BCF = 16.15)
           log Kow used: 2.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.613E+010  hours   (1.922E+009 days)
        Half-Life from Model Lake : 5.033E+011  hours   (2.097E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.04  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.94  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       2.34e-006       2.57         1000       
       Water     14.9            1.44e+003    1000       
       Soil      85              2.88e+003    1000       
       Sediment  0.123           1.3e+004     0          
         Persistence Time: 2.35e+003 hr
    
    
    
    
                        

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