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

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

  • Molecular FormulaC14H16ClN3O2
  • Average mass293.749 Da
  • Monoisotopic mass293.093109 Da
  • ChemSpider ID726430

More details:

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

1H-Pyrazole-5-carboxamide, 4-chloro-N-(2-ethoxyphenyl)-1,3-dimethyl- [ACD/Index Name]
4-Chlor-N-(2-ethoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2-ethoxyphenyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-N-(2-éthoxyphényl)-1,3-diméthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
490015-06-0 [RN]
4-Chloro-2,5-dimethyl-2H-pyrazole-3-carboxylic acid (2-ethoxy-phenyl)-amide
4-chloro-N-(2-ethoxyphenyl)-2,5-dimethylpyrazole-3-carboxamide
AC1LH3XM
AGN-PC-0JWPK2
AKOS003749400
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15604587 [DBID]
ZINC00355701 [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: 387.0±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: 1.591
    Molar Refractivity: 78.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.54
    ACD/KOC (pH 5.5): 957.22
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.54
    ACD/KOC (pH 7.4): 957.22
    Polar Surface Area: 56 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 231.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.78  (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):  26.93
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8220
   Biowin2 (Non-Linear Model)     :   0.9120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1562  (months      )
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2908
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8427
 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  ): 13.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  7.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6946 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.390 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    :  129.2
      Log Koc:  2.111 

 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 = 1.730 (BCF = 53.71)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.726E+008  hours   (3.636E+007 days)
    Half-Life from Model Lake : 9.519E+009  hours   (3.966E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       2.02e-005       4.78         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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