ChemSpider 2D Image | 6-Chloro-3-(4-methyl-1-piperazinyl)-4-phenyl-2(1H)-quinolinone | C20H20ClN3O

6-Chloro-3-(4-methyl-1-piperazinyl)-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC20H20ClN3O
  • Average mass353.845 Da
  • Monoisotopic mass353.129486 Da
  • ChemSpider ID1231106

More details:

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

2(1H)-Quinolinone, 6-chloro-3-(4-methyl-1-piperazinyl)-4-phenyl- [ACD/Index Name]
6-Chlor-3-(4-methyl-1-piperazinyl)-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-3-(4-méthyl-1-pipérazinyl)-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-3-(4-methyl-1-piperazinyl)-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
488826-06-8 [RN]
6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-1H-quinolin-2-one
6-Chloro-3-(4-methyl-piperazin-1-yl)-4-phenyl-1H-quinolin-2-one
6-chloro-3-(4-methylpiperazin-1-yl)-4-phenylquinolin-2(1H)-one

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

AJ-292/41685570 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 544.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.3±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 2.41
    ACD/KOC (pH 5.5): 18.04
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 99.39
    ACD/KOC (pH 7.4): 742.53
    Polar Surface Area: 36 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 276.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-011  (Modified Grain method)
    Subcooled liquid VP: 7.48E-009 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):  24.36
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17880 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3954
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7022  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2435
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9353
 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):  9.97E-007 Pa (7.48E-009 mm Hg)
  Log Koa (Koawin est  ): 15.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  2.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.2447 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.835831 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.796 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.5E+005
      Log Koc:  5.176 

 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 = 1.448 (BCF = 28.04)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.293E+011  hours   (2.622E+010 days)
    Half-Life from Model Lake : 6.866E+012  hours   (2.861E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       7.21e-007       0.775        1000       
   Water     8.54            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.8e+003 hr

    Click to predict properties on the Chemicalize site


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