ChemSpider 2D Image | Ethyl 4-pyrazolecarboxylate | C6H8N2O2

Ethyl 4-pyrazolecarboxylate

  • Molecular FormulaC6H8N2O2
  • Average mass140.140 Da
  • Monoisotopic mass140.058578 Da
  • ChemSpider ID125418

More details:

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

1H-Pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, ethyl ester [ACD/Index Name]
37622-90-5 [RN]
Ethyl 1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 4-pyrazolecarboxylate
Ethyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, ethyl ester (9CI)
1H-Pyrazole-4-carboxylicacidethylester
4-(Ethoxycarbonyl)-1H-pyrazole
4-acetylpyrazole
More...

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

MFCD00010844 [DBID]
300780_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00409316 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      78 °C TCI E0871
      78-80 °C Manchester Organics K22623
      77 °C Jean-Claude Bradley Open Melting Point Dataset 7038
      75-80 °C Alfa Aesar B25351
      78-80 °C Oakwood
      78-80 °C Sigma-Aldrich ALDRICH-300780
      78-80 °C Oakwood 076864

    • Experimental Boiling Point:

      138-140 deg C / 3 mmHg (348.072-351.0022 °C / 760 mmHg) Manchester Organics K22623
      138-140 °C / 3 mm (348.072-351.0022 °C / 760 mmHg) Alfa Aesar B25351
      138-140 °C / 3 mm (348.072-351.0022 °C / 760 mmHg) Oakwood
      138-140 °C / 3 mmHg (348.072-351.0022 °C / 760 mmHg) Sigma-Aldrich ALDRICH-300780
      138-140 °C / 3 mm (348.072-351.0022 °C / 760 mmHg) Oakwood 076864
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25351
      36/37/38 Alfa Aesar B25351
      H302+H312+H332 W&J PharmaChem, Inc. [203079]
      H315-H319-H335 Alfa Aesar B25351
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25351
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203079]
      Warning Alfa Aesar B25351
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 122.7±19.8 °C
Index of Refraction: 1.522
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.31
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.31
Polar Surface Area: 55 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 115.4±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00343  (Modified Grain method)
    Subcooled liquid VP: 0.00789 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):  3.923e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2006e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -5.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8745  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7052
   Biowin6 (MITI Non-Linear Model):   0.8341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7635
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.05 Pa (0.00789 mm Hg)
  Log Koa (Koawin est  ): 6.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-006 
       Octanol/air (Koa) model:  4.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  3.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2993 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+004  hours   (913.9 days)
    Half-Life from Model Lake : 2.394E+005  hours   (9974 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.555           19.3         1000       
   Water     40              360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 501 hr

Click to predict properties on the Chemicalize site


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