ChemSpider 2D Image | 6-Methyl-3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-4(1H)-quinolinone | C22H25N3O

6-Methyl-3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-4(1H)-quinolinone

  • Molecular FormulaC22H25N3O
  • Average mass347.453 Da
  • Monoisotopic mass347.199768 Da
  • ChemSpider ID638387

More details:

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

4(1H)-Quinolinone, 6-methyl-3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl- [ACD/Index Name]
6-Methyl-3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Méthyl-3-[(4-méthyl-1-pipérazinyl)méthyl]-2-phényl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Methyl-3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-4(1H)-quinolinone [ACD/IUPAC Name]
442150-33-6 [RN]
6-Methyl-3-(4-methyl-piperazin-1-ylmethyl)-2-phenyl-quinolin-4-ol
6-methyl-3-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-phenylquinolin-4-olate
6-methyl-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-quinolin-4-one
6-methyl-3-[(4-methylpiperazin-1-yl)methyl]-2-phenylquinolin-4-ol
6-methyl-3-[(4-methylpiperazinyl)methyl]-2-phenylquinolin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000112392 [DBID]
SMR000108306 [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: 514.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 5.62
    ACD/KOC (pH 5.5): 27.69
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 277.29
    ACD/KOC (pH 7.4): 1367.30
    Polar Surface Area: 36 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 300.7±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-010  (Modified Grain method)
    Subcooled liquid VP: 4.55E-008 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):  200.5
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1026.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -14.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1274
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7115  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5762  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2952
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4340
 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):  6.07E-006 Pa (4.55E-008 mm Hg)
  Log Koa (Koawin est  ): 17.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  1.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.4257 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.916 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.732E+004
      Log Koc:  4.436 

 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 = 0.726 (BCF = 5.322)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.509E+013  hours   (1.462E+012 days)
    Half-Life from Model Lake : 3.828E+014  hours   (1.595E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.87e-009       0.667        1000       
   Water     7.26            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.176           3.89e+004    0          
     Persistence Time: 6.31e+003 hr

    Click to predict properties on the Chemicalize site


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