ChemSpider 2D Image | Ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate | C15H18N2O3

Ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC15H18N2O3
  • Average mass274.315 Da
  • Monoisotopic mass274.131744 Da
  • ChemSpider ID571201

More details:






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

1-(4-Méthoxyphényl)-3,5-diméthyl-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
1H-Pyrazole-4-carboxylic acid, 1-(4-methoxyphenyl)-3,5-dimethyl-, ethyl ester [ACD/Index Name]
849416-70-2 [RN]
Ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
[849416-70-2] [RN]
4DE
ethyl 1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylate
Ethyl 3,5-dimethyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 380.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.1±27.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 237.06
    ACD/KOC (pH 5.5): 1743.94
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.06
    ACD/KOC (pH 7.4): 1743.94
    Polar Surface Area: 53 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 37.3±7.0 dyne/cm
    Molar Volume: 239.4±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) =  3.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  381.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
        Subcooled liquid VP: 2.31E-005 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):  25.01
           log Kow used: 3.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  59.388 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.27E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.223E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.32  (KowWin est)
      Log Kaw used:  -9.471  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.791
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0324
       Biowin2 (Non-Linear Model)     :   0.9986
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5253  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6010
       Biowin6 (MITI Non-Linear Model):   0.4846
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0725
     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):  0.00308 Pa (2.31E-005 mm Hg)
      Log Koa (Koawin est  ): 12.791
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000974 
           Octanol/air (Koa) model:  1.52 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.034 
           Mackay model           :  0.0723 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.1257 E-12 cm3/molecule-sec
          Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.371 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  630.5
          Log Koc:  2.800 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.860 (BCF = 72.41)
           log Kow used: 3.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.173E+008  hours   (4.886E+006 days)
        Half-Life from Model Lake : 1.279E+009  hours   (5.33E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.54  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.39  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       6.44e-005       4.74         1000       
       Water     11.9            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.566           8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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