ChemSpider 2D Image | 3-[1-Acetyl-5-(2-furyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloro-4-phenyl-2(1H)-quinolinone | C24H18ClN3O3

3-[1-Acetyl-5-(2-furyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloro-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC24H18ClN3O3
  • Average mass431.871 Da
  • Monoisotopic mass431.103668 Da
  • ChemSpider ID20201700

More details:

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

2(1H)-Quinolinone, 3-[1-acetyl-5-(2-furanyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloro-4-phenyl- [ACD/Index Name]
3-[1-Acetyl-5-(2-furyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chlor-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[1-Acétyl-5-(2-furyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloro-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[1-Acetyl-5-(2-furyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloro-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-[1-Acetyl-5-(2-furyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloro-4-phenylquinolin-2(1H)-one
1-(3-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
1-[3-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
3-[2-ACETYL-3-(FURAN-2-YL)-3,4-DIHYDROPYRAZOL-5-YL]-6-CHLORO-4-PHENYL-1H-QUINOLIN-2-ONE
330662-92-5 [RN]
BRD9092

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.698
    Molar Refractivity: 118.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.10
    ACD/KOC (pH 5.5): 1878.94
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.64
    ACD/KOC (pH 7.4): 1861.41
    Polar Surface Area: 75 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 305.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-014  (Modified Grain method)
    Subcooled liquid VP: 9.12E-012 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):  0.6417
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -13.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6978
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0060  (months      )
   Biowin4 (Primary Survey Model) :   3.2696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3391
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1321
 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):  1.22E-009 Pa (9.12E-012 mm Hg)
  Log Koa (Koawin est  ): 17.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+003 
       Octanol/air (Koa) model:  3.08E+004 
   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 = 170.3953 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.227E+006
      Log Koc:  6.089 

 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 = 2.438 (BCF = 274)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+011  hours   (2.214E+010 days)
    Half-Life from Model Lake : 5.796E+012  hours   (2.415E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0018          0.633        1000       
   Water     8.89            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.16            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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