ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide | C15H18ClN3O3

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

  • Molecular FormulaC15H18ClN3O3
  • Average mass323.775 Da
  • Monoisotopic mass323.103668 Da
  • ChemSpider ID3765054

More details:

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

1H-Pyrazole-4-carboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-1-ethyl-3-methyl- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-1-ethyl-3-methyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-1-éthyl-3-méthyl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
515121-31-0 [RN]
AC1NDAF7
AGN-PC-0LDH3A
AK-968/40708027
AKOS003753540
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 407.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.4±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 84.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.96
    ACD/KOC (pH 5.5): 1146.63
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.94
    ACD/KOC (pH 7.4): 1146.43
    Polar Surface Area: 65 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 253.4±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  54.17
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -11.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0318  (months      )
   Biowin4 (Primary Survey Model) :   3.5064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3889
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6488
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0821 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.41
      Log Koc:  1.975 

 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 = 1.297 (BCF = 19.84)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+010  hours   (6.465E+008 days)
    Half-Life from Model Lake : 1.693E+011  hours   (7.053E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       4.3e-006        4.58         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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