ChemSpider 2D Image | 6-chloro-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol | C16H20ClN3O

6-chloro-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol

  • Molecular FormulaC16H20ClN3O
  • Average mass305.802 Da
  • Monoisotopic mass305.129486 Da
  • ChemSpider ID606666

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

4(1H)-Quinolinone, 6-chloro-2-methyl-3-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
4-Quinolinol, 6-chloro-2-methyl-3-[(4-methyl-1-piperazinyl)methyl]-
6-Chlor-2-methyl-3-[(4-methyl-1-piperazinyl)methyl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-2-méthyl-3-[(4-méthyl-1-pipérazinyl)méthyl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-2-methyl-3-[(4-methyl-1-piperazinyl)methyl]-4(1H)-quinolinone [ACD/IUPAC Name]
6-chloro-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol
369401-20-7 [RN]
6-Chloro-2-methyl-3-(4-methyl-piperazin-1-ylmethyl)-quinolin-4-ol
6-chloro-2-methyl-3-[(4-methyl-1-piperazinyl)methyl]-4-quinolinol
6-chloro-2-methyl-3-[(4-methylpiperazin-1-ium-1-yl)methyl]quinolin-4-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03309355 [DBID]
EU-0044319 [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: 435.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 9.90
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 59.89
    ACD/KOC (pH 7.4): 473.41
    Polar Surface Area: 36 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 252.2±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.68E-006 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):  3.79e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9973e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.857E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -13.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2407
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8426  (months      )
   Biowin4 (Primary Survey Model) :   2.7510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0675
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3767
 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):  0.000357 Pa (2.68E-006 mm Hg)
  Log Koa (Koawin est  ): 13.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0084 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.4406 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.337 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.684580 E-17 cm3/molecule-sec
      Half-Life =     0.149 Days (at 7E11 mol/cm3)
      Half-Life =      3.579 Hrs
   Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3195
      Log Koc:  3.504 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+012  hours   (4.657E+010 days)
    Half-Life from Model Lake : 1.219E+013  hours   (5.081E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.44e-008       0.661        1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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