ChemSpider 2D Image | 1-(4-{[4-(4-Methylbenzyl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethanone | C20H29N3O2

1-(4-{[4-(4-Methylbenzyl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethanone

  • Molecular FormulaC20H29N3O2
  • Average mass343.463 Da
  • Monoisotopic mass343.225983 Da
  • ChemSpider ID12919595

More details:

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

1-(4-{[4-(4-Methylbenzyl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{[4-(4-Methylbenzyl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethanone [ACD/IUPAC Name]
1-(4-{[4-(4-Méthylbenzyl)-1-pipérazinyl]carbonyl}-1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[[4-[(4-methylphenyl)methyl]-1-piperazinyl]carbonyl]-1-piperidinyl]- [ACD/Index Name]
1-(4-{[4-(4-methylbenzyl)piperazin-1-yl]carbonyl}piperidin-1-yl)ethanone
1-(4-{4-[(4-METHYLPHENYL)METHYL]PIPERAZINE-1-CARBONYL}PIPERIDIN-1-YL)ETHAN-1-ONE
1-(4-{4-[(4-METHYLPHENYL)METHYL]PIPERAZINE-1-CARBONYL}PIPERIDIN-1-YL)ETHANONE
1-[(1-acetyl-4-piperidinyl)carbonyl]-4-(4-methylbenzyl)piperazine
1-[4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
915911-52-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 537.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 236.1±22.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 98.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 4.73
    ACD/KOC (pH 5.5): 73.16
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.84
    ACD/KOC (pH 7.4): 260.18
    Polar Surface Area: 44 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 299.2±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-010  (Modified Grain method)
    Subcooled liquid VP: 6.36E-008 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):  501.2
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.979E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -13.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8537
   Biowin2 (Non-Linear Model)     :   0.8662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0021  (months      )
   Biowin4 (Primary Survey Model) :   3.4065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0480
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1356
 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):  8.48E-006 Pa (6.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  75.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.4965 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.353E+004
      Log Koc:  4.525 

 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 = 0.320 (BCF = 2.09)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.497E+011  hours   (2.707E+010 days)
    Half-Life from Model Lake : 7.088E+012  hours   (2.953E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.25e-007       1.58         1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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