ChemSpider 2D Image | methyl 2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxylate | C17H17N3O2

methyl 2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxylate

  • Molecular FormulaC17H17N3O2
  • Average mass295.336 Da
  • Monoisotopic mass295.132080 Da
  • ChemSpider ID5380831

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

1004644-10-3 [RN]
2-(1-Éthyl-3-méthyl-1H-pyrazol-4-yl)-4-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-, methyl ester [ACD/Index Name]
Methyl 2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-quinolinecarboxylate [ACD/IUPAC Name]
methyl 2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylate
methyl 2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxylate
Methyl-2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-(1-Ethyl-3-methyl-1 H -pyrazol-4-yl)-quinoline-4
2-(1-Ethyl-3-methyl-1 H -pyrazol-4-yl)-quinoline-4-carboxylic acid methyl ester
2-(1-ETHYL-3-METHYL-1H-PYRAZOL-4-YL)-QUINOLINE-4-CARBOXYLIC ACID METHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02538869 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 458.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.9±28.7 °C
    Index of Refraction: 1.620
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 178.08
    ACD/KOC (pH 5.5): 1420.99
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 178.10
    ACD/KOC (pH 7.4): 1421.11
    Polar Surface Area: 57 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 242.1±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 8.03E-007 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):  16.54
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  439.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.994E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8358
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3182
   Biowin6 (MITI Non-Linear Model):   0.1132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0696
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000107 Pa (8.03E-007 mm Hg)
  Log Koa (Koawin est  ): 12.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  2.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5657 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.009E+004
      Log Koc:  4.004 

 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 = 1.913 (BCF = 81.79)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+008  hours   (5.751E+006 days)
    Half-Life from Model Lake : 1.506E+009  hours   (6.274E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000129        3.15         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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