ChemSpider 2D Image | methyl 1-(4-ethoxy-4-oxobutyl)-5-methylpyrazole-3-carboxylate | C12H18N2O4

methyl 1-(4-ethoxy-4-oxobutyl)-5-methylpyrazole-3-carboxylate

  • Molecular FormulaC12H18N2O4
  • Average mass254.282 Da
  • Monoisotopic mass254.126663 Da
  • ChemSpider ID21266349

More details:

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

1-(4-Éthoxy-4-oxobutyl)-5-méthyl-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1171714-36-5 [RN]
1H-Pyrazole-1-butanoic acid, 3-(methoxycarbonyl)-5-methyl-, ethyl ester [ACD/Index Name]
Methyl 1-(4-ethoxy-4-oxobutyl)-5-methyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
methyl 1-(4-ethoxy-4-oxobutyl)-5-methylpyrazole-3-carboxylate
Methyl-1-(4-ethoxy-4-oxobutyl)-5-methyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
AGN-PC-04Y603
AKOS005167544
ethyl 4-[3-(methoxycarbonyl)-5-methylpyrazolyl]butanoate
MCULE-2843272002
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.5±25.1 °C
    Index of Refraction: 1.520
    Molar Refractivity: 66.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.81
    ACD/KOC (pH 5.5): 227.91
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.81
    ACD/KOC (pH 7.4): 227.91
    Polar Surface Area: 70 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 217.8±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000217  (Modified Grain method)
    Subcooled liquid VP: 0.000638 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):  436.7
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2858.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.663E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0295
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8428  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8913
   Biowin6 (MITI Non-Linear Model):   0.9056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6574
 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):  0.0851 Pa (0.000638 mm Hg)
  Log Koa (Koawin est  ): 8.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-005 
       Octanol/air (Koa) model:  0.000192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.0152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7198 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.01
      Log Koc:  1.602 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.159  days   
  Kb Half-Life at pH 7:       2.140  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.842 (BCF = 6.947)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+005  hours   (1.247E+004 days)
    Half-Life from Model Lake : 3.265E+006  hours   (1.36E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0565          9.98         1000       
   Water     23.3            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 683 hr

    Click to predict properties on the Chemicalize site


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