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

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

  • Molecular FormulaC13H13ClN4O3
  • Average mass308.720 Da
  • Monoisotopic mass308.067627 Da
  • ChemSpider ID735050

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

2-Chlor-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
2-Chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide [ACD/IUPAC Name]
2-Chloro-N-méthyl-N-[(1-méthyl-1H-pyrazol-4-yl)méthyl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitro- [ACD/Index Name]
(2-chloro-4-nitrophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]carboxamide
2-chloro-4-nitro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
2-Chloro-N-methyl-N-(1-methyl-1H-pyrazol-4-ylmethyl)-4-nitro-benzamide
2-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide
515150-02-4 [RN]
AC1LHOJI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40709662 [DBID]
ZINC00371356 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 536.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.2±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 79.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.55
    ACD/KOC (pH 5.5): 292.32
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.56
    ACD/KOC (pH 7.4): 292.37
    Polar Surface Area: 84 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 221.4±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) =  1.51
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
        Subcooled liquid VP: 7.21E-007 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):  227.7
           log Kow used: 1.51 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  183.43 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.68E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.658E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.51  (KowWin est)
      Log Kaw used:  -11.823  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.333
          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)    :  -0.2749
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9918
     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):  9.61E-005 Pa (7.21E-007 mm Hg)
      Log Koa (Koawin est  ): 13.333
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0312 
           Octanol/air (Koa) model:  5.28 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.53 
           Mackay model           :  0.714 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 109.0868 E-12 cm3/molecule-sec
          Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.177 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  678.7
          Log Koc:  2.832 
    
     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 = 0.464 (BCF = 2.909)
           log Kow used: 1.51 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.795E+010  hours   (1.165E+009 days)
        Half-Life from Model Lake :  3.05E+011  hours   (1.271E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.98  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.88  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       8.51e-007       2.35         1000       
       Water     34.4            1.44e+003    1000       
       Soil      65.5            2.88e+003    1000       
       Sediment  0.0888          1.3e+004     0          
         Persistence Time: 1.5e+003 hr
    
    
    
    
                        

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