ChemSpider 2D Image | Ethyl 3-ethyl-1H-pyrazole-5-carboxylate | C8H12N2O2

Ethyl 3-ethyl-1H-pyrazole-5-carboxylate

  • Molecular FormulaC8H12N2O2
  • Average mass168.193 Da
  • Monoisotopic mass168.089874 Da
  • ChemSpider ID6332073

More details:






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

1H-Pyrazole-3-carboxylic acid, 5-ethyl-, ethyl ester
1H-Pyrazole-5-carboxylic acid, 3-ethyl-, ethyl ester [ACD/Index Name]
26308-40-7 [RN]
3-Éthyl-1H-pyrazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-ethyl-1H-pyrazole-5-carboxylic acid ethyl ester
885319-49-3 [RN]
Ethyl 3-ethyl-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
ethyl 5-ethyl-1H-pyrazole-3-carboxylate
Ethyl-3-ethyl-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
[26308-40-7]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06658377 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 319.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 146.8±24.6 °C
Index of Refraction: 1.516
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.66
ACD/KOC (pH 5.5): 189.33
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.66
ACD/KOC (pH 7.4): 189.33
Polar Surface Area: 55 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 148.2±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000394  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  3818
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -5.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8963
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8928  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5582
   Biowin6 (MITI Non-Linear Model):   0.6411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6576
 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):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 7.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  3.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.000273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9802 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.3
      Log Koc:  1.420 

 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 = 0.396 (BCF = 2.489)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+004  hours   (683.4 days)
    Half-Life from Model Lake :  1.79E+005  hours   (7460 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.551           11.2         1000       
   Water     34.1            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0779          3.24e+003    0          
     Persistence Time: 494 hr




                    

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