ChemSpider 2D Image | Propyl 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-2-methylquinoline-6-carboxylate | C26H31N3O3

Propyl 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-2-methylquinoline-6-carboxylate

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID1315709

More details:






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

3-[(4-Benzyl-1-pipérazinyl)méthyl]-2-méthyl-4-oxo-1,4-dihydro-6-quinoléinecarboxylate de propyle [French] [ACD/IUPAC Name]
6-Quinolinecarboxylic acid, 1,4-dihydro-2-methyl-4-oxo-3-[[4-(phenylmethyl)-1-piperazinyl]methyl]-, propyl ester [ACD/Index Name]
6-quinolinecarboxylic acid, 4-hydroxy-2-methyl-3-[[4-(phenylmethyl)-1-piperazinyl]methyl]-, propyl ester
Propyl 3-[(4-benzyl-1-piperazinyl)methyl]-2-methyl-4-oxo-1,4-dihydro-6-quinolinecarboxylate [ACD/IUPAC Name]
Propyl 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-2-methylquinoline-6-carboxylate
Propyl-3-[(4-benzyl-1-piperazinyl)methyl]-2-methyl-4-oxo-1,4-dihydro-6-chinolincarboxylat [German] [ACD/IUPAC Name]
785850-32-0 [RN]
propyl 3-((4-benzylpiperazin-1-yl)methyl)-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylate
propyl 3-[(4-benzyl-1-piperazinyl)methyl]-4-hydroxy-2-methyl-6-quinolinecarboxylate
propyl 4-hydroxy-2-methyl-3-{[4-benzylpiperazinyl]methyl}quinoline-6-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 581.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.5±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 105.09
ACD/KOC (pH 5.5): 392.04
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1984.65
ACD/KOC (pH 7.4): 7403.63
Polar Surface Area: 62 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 369.5±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-012  (Modified Grain method)
    Subcooled liquid VP: 6.38E-010 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):  6.078
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -16.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2060
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7363  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7495  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2055
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9253
 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):  8.51E-008 Pa (6.38E-010 mm Hg)
  Log Koa (Koawin est  ): 20.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.3 
       Octanol/air (Koa) model:  8.38E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.9145 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.858E+004
      Log Koc:  4.686 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.997E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.328  years  
  Kb Half-Life at pH 7:      73.281  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.617 (BCF = 41.36)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+015  hours   (5.625E+013 days)
    Half-Life from Model Lake : 1.473E+016  hours   (6.137E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       3.39e-009       0.842        1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.2e+003 hr




                    

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