ChemSpider 2D Image | Methyl 3-isopropyl-1H-pyrazole-5-carboxylate | C8H12N2O2

Methyl 3-isopropyl-1H-pyrazole-5-carboxylate

  • Molecular FormulaC8H12N2O2
  • Average mass168.193 Da
  • Monoisotopic mass168.089874 Da
  • ChemSpider ID21266971

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

1101877-35-3 [RN]
1H-Pyrazole-3-carboxylic acid, 5-(1-methylethyl)-, methyl ester [ACD/Index Name]
1H-pyrazole-5-carboxylic acid, 3-(1-methylethyl)-, methyl ester
5-Isopropyl-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-isopropyl-1H-pyrazole-5-carboxylate
Methyl 5-(propan-2-yl)-1H-pyrazole-3-carboxylate
Methyl 5-isopropyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-isopropyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
ACN-P001026
AGN-PC-04Y6GO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 299.5±28.0 °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: 134.9±24.0 °C
    Index of Refraction: 1.513
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.77
    ACD/KOC (pH 5.5): 177.95
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.77
    ACD/KOC (pH 7.4): 177.93
    Polar Surface Area: 55 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 148.9±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000769  (Modified Grain method)
    Subcooled liquid VP: 0.00251 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):  4412
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20917 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]:  3.857E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -5.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.073
      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)    :   0.5552
   Biowin6 (MITI Non-Linear Model):   0.6358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5924
 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):  0.335 Pa (0.00251 mm Hg)
  Log Koa (Koawin est  ): 7.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  2.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000324 
       Mackay model           :  0.000717 
       Octanol/air (Koa) model:  0.000232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3826 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00052 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.5
      Log Koc:  1.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.339 (BCF = 2.184)
       log Kow used: 1.35 (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:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.573           12           1000       
   Water     34.8            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0772          3.24e+003    0          
     Persistence Time: 493 hr

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