ChemSpider 2D Image | 5-Chloro-7-[(4-methyl-1-piperazinyl)methyl]-8-quinolinyl 4-methylbenzoate | C23H24ClN3O2

5-Chloro-7-[(4-methyl-1-piperazinyl)methyl]-8-quinolinyl 4-methylbenzoate

  • Molecular FormulaC23H24ClN3O2
  • Average mass409.909 Da
  • Monoisotopic mass409.155701 Da
  • ChemSpider ID860066

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

4-Méthylbenzoate de 5-chloro-7-[(4-méthyl-1-pipérazinyl)méthyl]-8-quinoléinyle [French] [ACD/IUPAC Name]
5-Chlor-7-[(4-methyl-1-piperazinyl)methyl]-8-chinolinyl-4-methylbenzoat [German] [ACD/IUPAC Name]
5-Chloro-7-[(4-methyl-1-piperazinyl)methyl]-8-quinolinyl 4-methylbenzoate [ACD/IUPAC Name]
5-Chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl 4-methylbenzoate
Benzoic acid, 4-methyl-, 5-chloro-7-[(4-methyl-1-piperazinyl)methyl]-8-quinolinyl ester [ACD/Index Name]
[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] 4-methylbenzoate
112632-96-9 [RN]
514183-89-2 [RN]
5-chloro-7-((4-methylpiperazin-1-yl)methyl)quinolin-8-yl 4-methylbenzoate
5-chloro-7-[(4-methylpiperazinyl)methyl]-8-quinolyl 4-methylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41650460 [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: 592.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.3±30.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 5.51
    ACD/KOC (pH 5.5): 34.02
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 213.94
    ACD/KOC (pH 7.4): 1319.98
    Polar Surface Area: 46 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 325.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-011  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  17.86
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  910.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.969E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -14.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1883
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6754  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1963
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2462
 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):  1.12E-006 Pa (8.37E-009 mm Hg)
  Log Koa (Koawin est  ): 17.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69 
       Octanol/air (Koa) model:  1.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.4245 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.041E+006
      Log Koc:  6.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.073E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.689  days   
  Kb Half-Life at pH 7:       1.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.168 (BCF = 147.2)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.565E+012  hours   (2.319E+011 days)
    Half-Life from Model Lake : 6.071E+013  hours   (2.53E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       5.78e-008       1.3          1000       
   Water     4.39            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.882           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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