ChemSpider 2D Image | Ethyl 1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate | C14H16N2O4

Ethyl 1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate

  • Molecular FormulaC14H16N2O4
  • Average mass276.288 Da
  • Monoisotopic mass276.110992 Da
  • ChemSpider ID637892

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

1-(4-Éthoxyphényl)-4-hydroxy-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid, 1-(4-ethoxyphenyl)-4-hydroxy-, ethyl ester [ACD/Index Name]
26502-58-9 [RN]
Ethyl 1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
1-(4-Ethoxy-phenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester
AC1LE4U0
ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate
F1174-1795
MFCD02361223
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_005249 [DBID]
ZINC00142843 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 403.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 197.5±25.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 73.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.54
    ACD/KOC (pH 5.5): 1125.16
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.52
    ACD/KOC (pH 7.4): 1089.94
    Polar Surface Area: 74 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 222.3±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.3E-006 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):  205.3
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5549 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.845E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -13.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0379
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7949  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6341
   Biowin6 (MITI Non-Linear Model):   0.5757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6824
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 15.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9751 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  689
      Log Koc:  2.838 

 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 = 1.025 (BCF = 10.6)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+012  hours   (4.323E+010 days)
    Half-Life from Model Lake : 1.132E+013  hours   (4.716E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.49e-008       1.23         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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