ChemSpider 2D Image | N-[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide | C16H15ClN6O3

N-[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

  • Molecular FormulaC16H15ClN6O3
  • Average mass374.782 Da
  • Monoisotopic mass374.089417 Da
  • ChemSpider ID880828

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

1H-pyrazole-3-carboxamide, N-[1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitro-
1H-Pyrazole-5-carboxamide, N-[1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitro- [ACD/Index Name]
N-[1-(2-Chlorbenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitro-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-[1-(2-Chlorobenzyl)-3,5-diméthyl-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-Nitro-1H-pyrazole-3-carboxylic acid [1-(2-chloro-benzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-amide
515120-86-2 [RN]
AC1LKML2
AKOS003763783
MCULE-8477287504
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40710160 [DBID]
ZINC00685900 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 550.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.5±30.1 °C
    Index of Refraction: 1.710
    Molar Refractivity: 95.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 43.80
    ACD/KOC (pH 5.5): 513.48
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 9.58
    ACD/KOC (pH 7.4): 112.29
    Polar Surface Area: 121 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 244.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.18E-011 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):  2.788
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -15.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.132
      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)    :  -0.3893
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5762
 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):  6.91E-009 Pa (5.18E-011 mm Hg)
  Log Koa (Koawin est  ): 19.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  3.33E+006 
   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 =  41.7446 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.075 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    :  464.8
      Log Koc:  2.667 

 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 = 1.830 (BCF = 67.61)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.22E+014  hours   (1.342E+013 days)
    Half-Life from Model Lake : 3.513E+015  hours   (1.464E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       5.33e-007       6.15         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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