ChemSpider 2D Image | Methyl 6-(4-benzyl-1-piperazinyl)nicotinate | C18H21N3O2

Methyl 6-(4-benzyl-1-piperazinyl)nicotinate

  • Molecular FormulaC18H21N3O2
  • Average mass311.378 Da
  • Monoisotopic mass311.163391 Da
  • ChemSpider ID2045193

More details:

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

132521-74-5 [RN]
3-Pyridinecarboxylic acid, 6-[4-(phenylmethyl)-1-piperazinyl]-, methyl ester [ACD/Index Name]
6-(4-Benzyl-1-pipérazinyl)nicotinate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-(4-benzyl-1-piperazinyl)nicotinate [ACD/IUPAC Name]
methyl 6-(4-benzylpiperazin-1-yl)nicotinate
Methyl 6-[4-(phenylmethyl)-1-piperazinyl]-3-pyridinecarboxylate
Methyl-6-(4-benzyl-1-piperazinyl)nicotinat [German] [ACD/IUPAC Name]
methyl 6-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate
Methyl 6-(4-benzylpiperazino)nicotinate
methylbenzylpiperazinonicotinate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 463.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.3±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 89.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 5.07
    ACD/KOC (pH 5.5): 52.47
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 63.70
    ACD/KOC (pH 7.4): 658.74
    Polar Surface Area: 46 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 262.2±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-008  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  220.1
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16462 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 :   1.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3365
   Biowin2 (Non-Linear Model)     :   0.1654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9495  (months      )
   Biowin4 (Primary Survey Model) :   3.0376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0157
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6129
 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):  0.000379 Pa (2.84E-006 mm Hg)
  Log Koa (Koawin est  ): 15.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00792 
       Octanol/air (Koa) model:  502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.4197 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7994
      Log Koc:  3.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.723 (BCF = 52.9)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.113E+010  hours   (2.547E+009 days)
    Half-Life from Model Lake : 6.669E+011  hours   (2.779E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.16e-007       1.95         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.362           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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