ChemSpider 2D Image | N-{1-[(4-Chloro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}-3-nitrobenzamide | C16H15ClN6O3

N-{1-[(4-Chloro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}-3-nitrobenzamide

  • Molecular FormulaC16H15ClN6O3
  • Average mass374.782 Da
  • Monoisotopic mass374.089417 Da
  • ChemSpider ID4050213

More details:

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

Benzamide, N-[1-[(4-chloro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]-3-nitro- [ACD/Index Name]
N-{1-[(4-Chlor-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-{1-[(4-Chloro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}-3-nitrobenzamide [ACD/IUPAC Name]
N-{1-[(4-Chloro-1H-pyrazol-1-yl)méthyl]-3,5-diméthyl-1H-pyrazol-4-yl}-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-[1-(4-Chloro-pyrazol-1-ylmethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-nitro-benzamide
N-{1-[(4-chloropyrazolyl)methyl]-3,5-dimethylpyrazol-4-yl}(3-nitrophenyl)carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 492.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.8±28.7 °C
Index of Refraction: 1.697
Molar Refractivity: 96.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.92
ACD/KOC (pH 5.5): 487.16
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.94
ACD/KOC (pH 7.4): 487.40
Polar Surface Area: 111 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 250.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-012  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  9.867
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -14.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4011
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7908  (months      )
   Biowin4 (Primary Survey Model) :   3.1017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2760
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6383
 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):  8.41E-008 Pa (6.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.7 
       Octanol/air (Koa) model:  3.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7527 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  446.1
      Log Koc:  2.649 

 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 = 1.335 (BCF = 21.63)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+013  hours   (6.945E+011 days)
    Half-Life from Model Lake : 1.818E+014  hours   (7.577E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       8.56e-007       4.09         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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