ChemSpider 2D Image | [4-(4-Methoxybenzyl)-1-piperazinyl](4-pyridinyl)methanone | C18H21N3O2

[4-(4-Methoxybenzyl)-1-piperazinyl](4-pyridinyl)methanone

  • Molecular FormulaC18H21N3O2
  • Average mass311.378 Da
  • Monoisotopic mass311.163391 Da
  • ChemSpider ID763152

More details:

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

[4-(4-Methoxybenzyl)-1-piperazinyl](4-pyridinyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Methoxybenzyl)-1-piperazinyl](4-pyridinyl)methanone [ACD/IUPAC Name]
[4-(4-Méthoxybenzyl)-1-pipérazinyl](4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Methoxy-benzyl)-piperazin-1-yl]-pyridin-4-yl-methanone
1-[(4-METHOXYPHENYL)METHYL]-4-(PYRIDINE-4-CARBONYL)PIPERAZINE
Methanone, [4-[(4-methoxyphenyl)methyl]-1-piperazinyl]-4-pyridinyl- [ACD/Index Name]
[4-(4-methoxybenzyl)piperazin-1-yl](pyridin-4-yl)methanone
[4-[(4-METHOXYPHENYL)METHYL]PIPERAZIN-1-YL]-PYRIDIN-4-YLMETHANONE
1-{[4-(methyloxy)phenyl]methyl}-4-(pyridin-4-ylcarbonyl)piperazine
1-isonicotinoyl-4-(4-methoxybenzyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12782019 [DBID]
BAS 01042166 [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: 480.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.4±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.90
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.46
    ACD/KOC (pH 7.4): 128.77
    Polar Surface Area: 46 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 261.1±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.14E-007 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):  1747
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.885E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -15.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.4172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9297  (months      )
   Biowin4 (Primary Survey Model) :   3.3743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0787
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3180
 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):  8.19E-005 Pa (6.14E-007 mm Hg)
  Log Koa (Koawin est  ): 16.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  2.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8402 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.398E+004
      Log Koc:  4.146 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+013  hours   (2.219E+012 days)
    Half-Life from Model Lake :  5.81E+014  hours   (2.421E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.87e-010       1.74         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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