ChemSpider 2D Image | 4-Chloro-N-(2-methoxy-5-methylphenyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide | C14H16ClN3O2

4-Chloro-N-(2-methoxy-5-methylphenyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC14H16ClN3O2
  • Average mass293.749 Da
  • Monoisotopic mass293.093109 Da
  • ChemSpider ID1029824

More details:

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

1H-Pyrazole-5-carboxamide, 4-chloro-N-(2-methoxy-5-methylphenyl)-1,3-dimethyl- [ACD/Index Name]
4-Chlor-N-(2-methoxy-5-methylphenyl)-1,3-dimethyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2-methoxy-5-methylphenyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-N-(2-méthoxy-5-méthylphényl)-1,3-diméthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
490014-78-3 [RN]
4-Chloro-2,5-dimethyl-2H-pyrazole-3-carboxylic acid (2-methoxy-5-methyl-phenyl)-amide
4-chloro-N-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrazole-3-carboxamide
VIDRIPLMQFPYNI-UHFFFAOYSA-N

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

ZINC00999902 [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: 386.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.8±27.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 78.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.97
    ACD/KOC (pH 5.5): 786.76
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.97
    ACD/KOC (pH 7.4): 786.77
    Polar Surface Area: 56 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 230.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-009  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  24.12
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -10.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8767
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0814  (months      )
   Biowin4 (Primary Survey Model) :   3.4041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2746
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1450
 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):  5.92E-005 Pa (4.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2764 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.5
      Log Koc:  2.055 

 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 = 1.773 (BCF = 59.34)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+009  hours   (4.387E+007 days)
    Half-Life from Model Lake : 1.149E+010  hours   (4.786E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.67e-005       3.93         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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