ChemSpider 2D Image | 4-[5-(2-Chloro-7-methoxy-3-quinolinyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid | C23H20ClN3O4

4-[5-(2-Chloro-7-methoxy-3-quinolinyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

  • Molecular FormulaC23H20ClN3O4
  • Average mass437.876 Da
  • Monoisotopic mass437.114227 Da
  • ChemSpider ID4361811

More details:

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

1H-Pyrazole-1-butanoic acid, 5-(2-chloro-7-methoxy-3-quinolinyl)-4,5-dihydro-γ-oxo-3-phenyl- [ACD/Index Name]
4-[5-(2-Chlor-7-methoxy-3-chinolinyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[5-(2-Chloro-7-methoxy-3-quinolinyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[5-(2-Chloro-7-methoxyquinolin-3-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
Acide 4-[5-(2-chloro-7-méthoxy-3-quinoléinyl)-3-phényl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
370848-08-1 [RN]
4-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 644.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 343.5±34.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 116.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 29.82
    ACD/KOC (pH 5.5): 231.58
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.70
    Polar Surface Area: 92 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 315.5±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-014  (Modified Grain method)
    Subcooled liquid VP: 2.25E-011 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):  0.3149
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.691E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -16.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6893
   Biowin2 (Non-Linear Model)     :   0.3695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0434
 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):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 20.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  1.69E+008 
   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 =  58.8405 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 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    :  1.764E+005
      Log Koc:  5.246 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+015  hours   (5.841E+013 days)
    Half-Life from Model Lake : 1.529E+016  hours   (6.372E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       4.5e-007        4.36         1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.99            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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