ChemSpider 2D Image | Ethyl 5-hydroxy-4-pyrazolecarboxylate | C6H8N2O3

Ethyl 5-hydroxy-4-pyrazolecarboxylate

  • Molecular FormulaC6H8N2O3
  • Average mass156.139 Da
  • Monoisotopic mass156.053497 Da
  • ChemSpider ID208732

More details:

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

1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-3-oxo-, ethyl ester [ACD/Index Name]
1H-pyrazole-4-carboxylic acid, 5-hydroxy-, ethyl ester
3-Hydroxy-1H-pyrazole-4-carboxylic acidethyl ester
3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
7251-53-8 [RN]
Ethyl 2,3-dihydro-3-oxo-1H-pyrazole-4-carboxylate
Ethyl 3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 5-hydroxy-1H-pyrazole-4-carboxylate
Ethyl 5-hydroxy-4-pyrazolecarboxylate
Ethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC370392 [DBID]
NSC43546 [DBID]
ZINC01587338 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.496
    Molar Refractivity: 35.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.31
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.77
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.50
    Polar Surface Area: 67 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 122.7±3.0 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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000221 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):  4.488e+004
       log Kow used: -1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -11.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8808
 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):  0.0295 Pa (0.000221 mm Hg)
  Log Koa (Koawin est  ): 10.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.00403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00366 
       Mackay model           :  0.00808 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5488 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.87
      Log Koc:  1.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.794E+009  hours   (4.081E+008 days)
    Half-Life from Model Lake : 1.068E+011  hours   (4.452E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.77e-006       3.28         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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