ChemSpider 2D Image | Ethyl 3-Methylpyrazole-5-carboxylate | C7H10N2O2

Ethyl 3-Methylpyrazole-5-carboxylate

  • Molecular FormulaC7H10N2O2
  • Average mass154.167 Da
  • Monoisotopic mass154.074234 Da
  • ChemSpider ID70048

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-methyl-, ethyl ester [ACD/Index Name]
223-702-0 [EINECS]
4027-57-0 [RN]
5-Méthyl-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester
5-Methylpyrazole-3-carboxylic acid dethyl ester
886495-75-6 [RN]
Ethyl 3-Methylpyrazole-5-carboxylate
Ethyl 5-methyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-methyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
More...

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

MFCD00052514 [DBID]
558354_ALDRICH [DBID]
AG-664/25003391 [DBID]
AIDS167184 [DBID]
AIDS-167184 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_000243 [DBID]
NSC44006 [DBID]
NSC62433 [DBID]
SDCCGMLS-0066251.P001 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 299.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.7±21.8 °C
Index of Refraction: 1.520
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 124.50
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.93
ACD/KOC (pH 7.4): 124.50
Polar Surface Area: 55 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 131.7±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00345 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):  1.163e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -5.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9030
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9238  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7857  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6967
   Biowin6 (MITI Non-Linear Model):   0.8018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4872
 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):  0.46 Pa (0.00345 mm Hg)
  Log Koa (Koawin est  ): 6.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  1.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000236 
       Mackay model           :  0.000521 
       Octanol/air (Koa) model:  0.000117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0381 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.61
      Log Koc:  1.134 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+004  hours   (868 days)
    Half-Life from Model Lake : 2.274E+005  hours   (9473 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.498           11.1         1000       
   Water     38.5            360          1000       
   Soil      61              720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 483 hr

Click to predict properties on the Chemicalize site


Advertisement