ChemSpider 2D Image | 1-{[4-(2-Pyridinyl)-1-piperazinyl]acetyl}-4-piperidinecarboxamide | C17H25N5O2

1-{[4-(2-Pyridinyl)-1-piperazinyl]acetyl}-4-piperidinecarboxamide

  • Molecular FormulaC17H25N5O2
  • Average mass331.413 Da
  • Monoisotopic mass331.200836 Da
  • ChemSpider ID2412092

More details:

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

1-{[4-(2-Pyridinyl)-1-piperazinyl]acetyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{[4-(2-Pyridinyl)-1-piperazinyl]acetyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{2-[4-(2-Pyridinyl)-1-pipérazinyl]acétyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[4-(2-pyridinyl)-1-piperazinyl]acetyl]- [ACD/Index Name]
1-[2-(4-(2-pyridyl)piperazinyl)acetyl]piperidine-4-carboxamide
1-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperidine-4-carboxamide
1-[2-(4-Pyridin-2-yl-piperazin-1-yl)-acetyl]-piperidine-4-carboxylic acid amide
1-{[4-(pyridin-2-yl)piperazin-1-yl]acetyl}piperidine-4-carboxamide
727389-82-4 [RN]

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

BAS 10853355 [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: 607.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.1±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.21
    ACD/LogD (pH 5.5): -2.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.17
    Polar Surface Area: 83 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 269.2±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-011  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  888.5
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -17.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4450
   Biowin2 (Non-Linear Model)     :   0.0833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6346  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1857  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0288
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0847
 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):  7.76E-007 Pa (5.82E-009 mm Hg)
  Log Koa (Koawin est  ): 16.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87 
       Octanol/air (Koa) model:  1.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.6431 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3460
      Log Koc:  3.539 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.033E+015  hours   (3.764E+014 days)
    Half-Life from Model Lake : 9.854E+016  hours   (4.106E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.41e-010       1.42         1000       
   Water     53.6            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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