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

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

  • Molecular FormulaC13H13ClN4O3
  • Average mass308.720 Da
  • Monoisotopic mass308.067627 Da
  • ChemSpider ID726398

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

2-Chlor-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide [ACD/IUPAC Name]
2-Chloro-N-[(1,5-diméthyl-1H-pyrazol-4-yl)méthyl]-5-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitro- [ACD/Index Name]
2-Chloro-N-(1,5-dimethyl-1H-pyrazol-4-ylmethyl)-5-nitro-benzamide
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
490014-61-4 [RN]
AC1LH3UM
AGN-PC-0JWPJ9
AKOS003751024
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15604178 [DBID]
ZINC00355645 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.7±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 78.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.54
    ACD/KOC (pH 5.5): 363.70
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.56
    ACD/KOC (pH 7.4): 363.99
    Polar Surface Area: 93 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 215.3±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) =  2.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.03  (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):  30.47
           log Kow used: 2.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  170.12 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.85E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.165E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.53  (KowWin est)
      Log Kaw used:  -12.121  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.651
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3779
       Biowin2 (Non-Linear Model)     :   0.0672
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0117  (months      )
       Biowin4 (Primary Survey Model) :   3.2655  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2421
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1885
     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  ): 14.651
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.32 
           Octanol/air (Koa) model:  110 
       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 = 119.4162 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.075 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    :  922.2
          Log Koc:  2.965 
    
     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 = 1.251 (BCF = 17.84)
           log Kow used: 2.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.561E+010  hours   (2.317E+009 days)
        Half-Life from Model Lake : 6.066E+011  hours   (2.528E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.18  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.08  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       1.91e-006       2.15         1000       
       Water     14.3            1.44e+003    1000       
       Soil      85.5            2.88e+003    1000       
       Sediment  0.13            1.3e+004     0          
         Persistence Time: 2.39e+003 hr
    
    
    
    
                        

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