ChemSpider 2D Image | 4-Chloro-N-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazole-5-carboxamide | C13H14ClN3O2

4-Chloro-N-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC13H14ClN3O2
  • Average mass279.722 Da
  • Monoisotopic mass279.077454 Da
  • ChemSpider ID1029816

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

1H-Pyrazole-5-carboxamide, 4-chloro-N-(4-methoxy-2-methylphenyl)-1-methyl- [ACD/Index Name]
4-Chlor-N-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-N-(4-méthoxy-2-méthylphényl)-1-méthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid (4-methoxy-2-methyl-phenyl)-amide
4-chloro-N-(4-methoxy-2-methylphenyl)-2-methylpyrazole-3-carboxamide
514838-46-1 [RN]
AC1LON69
AGN-PC-0K28CG
CHEMBL1517338
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15604144 [DBID]
ZINC00999893 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 366.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.3±27.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 73.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.63
    ACD/KOC (pH 5.5): 403.07
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.63
    ACD/KOC (pH 7.4): 403.12
    Polar Surface Area: 56 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 215.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    Subcooled liquid VP: 8.61E-007 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):  85.23
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.989E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8287
   Biowin2 (Non-Linear Model)     :   0.9267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1872  (months      )
   Biowin4 (Primary Survey Model) :   3.4928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2831
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8687
 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):  0.000115 Pa (8.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  3.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5543 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.581 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.64
      Log Koc:  1.837 

 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 = 1.352 (BCF = 22.49)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+009  hours   (4.722E+007 days)
    Half-Life from Model Lake : 1.236E+010  hours   (5.152E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.08e-005       4.79         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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