ChemSpider 2D Image | 4-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide | C17H17ClN6O3

4-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

  • Molecular FormulaC17H17ClN6O3
  • Average mass388.808 Da
  • Monoisotopic mass388.105072 Da
  • ChemSpider ID12536154

More details:

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

4-[(4-Chlor-3-nitro-1H-pyrazol-1-yl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamid [German] [ACD/IUPAC Name]
4-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide [ACD/IUPAC Name]
4-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)méthyl]-N-[(1-éthyl-1H-pyrazol-4-yl)méthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]- [ACD/Index Name]
{4-[(4-chloro-3-nitropyrazolyl)methyl]phenyl}-N-[(1-ethylpyrazol-4-yl)methyl]carboxamide
1005689-32-6 [RN]
4-(4-Chloro-3-nitro-pyrazol-1-ylmethyl)-N-(1-ethyl-1H-pyrazol-4-ylmethyl)-benzamide
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 667.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.3±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.68
    ACD/KOC (pH 5.5): 260.91
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.69
    ACD/KOC (pH 7.4): 260.99
    Polar Surface Area: 111 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 267.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 3.16E-010 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):  5.958
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.031 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -14.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2851
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9095  (months      )
   Biowin4 (Primary Survey Model) :   3.2185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5034
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0844
 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):  4.21E-008 Pa (3.16E-010 mm Hg)
  Log Koa (Koawin est  ): 17.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.2 
       Octanol/air (Koa) model:  1.44E+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 = 108.4010 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 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    :  4234
      Log Koc:  3.627 

 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 = 1.455 (BCF = 28.51)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.39E+013  hours   (1.829E+012 days)
    Half-Life from Model Lake : 4.789E+014  hours   (1.995E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       6.51e-007       2.37         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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