ChemSpider 2D Image | 5-Chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide | C19H17Cl2N3O3

5-Chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC19H17Cl2N3O3
  • Average mass406.263 Da
  • Monoisotopic mass405.064697 Da
  • ChemSpider ID910728

More details:

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

1H-Pyrazole-4-carboxamide, 5-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1-phenyl- [ACD/Index Name]
5-Chlor-N-(4-chlor-2,5-dimethoxyphenyl)-3-methyl-1-phenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
5-Chloro-N-(4-chloro-2,5-diméthoxyphényl)-3-méthyl-1-phényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
357387-20-3 [RN]
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
5-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide

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

BAS 00464958 [DBID]
ZINC00751777 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 503.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.1±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 104.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3142.86
    ACD/KOC (pH 5.5): 11091.03
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3128.54
    ACD/KOC (pH 7.4): 11040.49
    Polar Surface Area: 65 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 299.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-012  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  1.153
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -15.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8460
   Biowin2 (Non-Linear Model)     :   0.9412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2269  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1327
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1610
 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):  9.47E-008 Pa (7.1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.7 
       Octanol/air (Koa) model:  8.49E+006 
   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 =  74.8753 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 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    :  1923
      Log Koc:  3.284 

 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 = 2.352 (BCF = 225.1)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+014  hours   (7.623E+012 days)
    Half-Life from Model Lake : 1.996E+015  hours   (8.316E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       2.2e-008        3.43         1000       
   Water     4.09            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.58            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

    Click to predict properties on the Chemicalize site


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