ChemSpider 2D Image | Ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate | C10H16N2O2

Ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate

  • Molecular FormulaC10H16N2O2
  • Average mass196.246 Da
  • Monoisotopic mass196.121185 Da
  • ChemSpider ID9980312

More details:

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

1H-Pyrazole-3-carboxylic acid, 1-methyl-5-propyl-, ethyl ester [ACD/Index Name]
1-Méthyl-5-propyl-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
247583-69-3 [RN]
Ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-methyl-5-propyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
[247583-69-3] [RN]
1H-PYRAZOLE-3-CARBOXYLIC ACID 1-METHYL-5-PROPYL- ETHYL ESTER
1H-Pyrazole-3-carboxylic acid, 1-methyl-5-propyl-, ethyl ester (9CI)
1H-Pyrazole-3-carboxylicacid,1-methyl-5-propyl-,ethylester(9CI)
ETHYL 1-METHYL-5-PROPYLPYRAZOLE-3-CARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 302.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 136.5±24.6 °C
    Index of Refraction: 1.515
    Molar Refractivity: 54.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.63
    ACD/KOC (pH 5.5): 314.18
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.63
    ACD/KOC (pH 7.4): 314.19
    Polar Surface Area: 44 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 34.9±7.0 dyne/cm
    Molar Volume: 181.7±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00201  (Modified Grain method)
    Subcooled liquid VP: 0.00565 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):  361.3
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2018.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -4.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8830
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8308  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5246
   Biowin6 (MITI Non-Linear Model):   0.5546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6040
 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):  0.753 Pa (0.00565 mm Hg)
  Log Koa (Koawin est  ): 6.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-006 
       Octanol/air (Koa) model:  1.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000144 
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  0.000106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4799 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.2
      Log Koc:  1.904 

 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 = 1.196 (BCF = 15.69)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      627.5  hours   (26.15 days)
    Half-Life from Model Lake :       6963  hours   (290.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.06  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.88  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.961           10.5         1000       
   Water     27.3            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 451 hr

    Click to predict properties on the Chemicalize site


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