ChemSpider 2D Image | 4-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide | C17H17ClN6O3

4-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide

  • Molecular FormulaC17H17ClN6O3
  • Average mass388.808 Da
  • Monoisotopic mass388.105072 Da
  • ChemSpider ID12536055

More details:






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

4-[(4-Chlor-3-nitro-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamid [German] [ACD/IUPAC Name]
4-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide [ACD/IUPAC Name]
4-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)méthyl]-N-méthyl-N-[(1-méthyl-1H-pyrazol-5-yl)méthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]- [ACD/Index Name]
{4-[(4-chloro-3-nitropyrazolyl)methyl]phenyl}-N-methyl-N-[(1-methylpyrazol-5-yl)methyl]carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 651.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.0±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.04
ACD/KOC (pH 5.5): 206.55
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.04
ACD/KOC (pH 7.4): 206.60
Polar Surface Area: 102 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 272.7±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 3.49E-009 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):  39.87
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -14.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.580
      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)    :  -0.5524
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1900
 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):  4.65E-007 Pa (3.49E-009 mm Hg)
  Log Koa (Koawin est  ): 16.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45 
       Octanol/air (Koa) model:  9.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4933 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2779
      Log Koc:  3.444 

 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 = 0.711 (BCF = 5.136)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+013  hours   (1.106E+012 days)
    Half-Life from Model Lake : 2.895E+014  hours   (1.206E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.31e-007       2.18         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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