ChemSpider 2D Image | 1-[5-(2-Chloro-7-ethoxy-3-quinolinyl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone | C24H24ClN3O4

1-[5-(2-Chloro-7-ethoxy-3-quinolinyl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

  • Molecular FormulaC24H24ClN3O4
  • Average mass453.918 Da
  • Monoisotopic mass453.145538 Da
  • ChemSpider ID4303176

More details:

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

1-[5-(2-Chlor-7-ethoxy-3-chinolinyl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[5-(2-Chloro-7-éthoxy-3-quinoléinyl)-3-(3,4-diméthoxyphényl)-4,5-dihydro-1H-pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
1-[5-(2-Chloro-7-ethoxy-3-quinolinyl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone [ACD/IUPAC Name]
Ethanone, 1-[5-(2-chloro-7-ethoxy-3-quinolinyl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]- [ACD/Index Name]
1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
1-[5-(2-chloro-7-ethoxyquinolin-3-yl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
369393-11-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 598.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.8±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 121.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.82
    ACD/KOC (pH 5.5): 1576.15
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.82
    ACD/KOC (pH 7.4): 1576.16
    Polar Surface Area: 73 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 347.4±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.86E-010 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):  0.1157
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.232E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -13.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7448
   Biowin2 (Non-Linear Model)     :   0.7845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8151  (months      )
   Biowin4 (Primary Survey Model) :   3.2588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0721
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0794
 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):  2.48E-008 Pa (1.86E-010 mm Hg)
  Log Koa (Koawin est  ): 18.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  121 
       Octanol/air (Koa) model:  8.81E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5169 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.105E+006
      Log Koc:  6.613 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.983 (BCF = 962.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.035E+012  hours   (1.265E+011 days)
    Half-Life from Model Lake : 3.311E+013  hours   (1.38E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       1.39e-005       2.61         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


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