ChemSpider 2D Image | [4-(1H-Indol-3-ylmethyl)-1-piperazinyl](4-pyridinyl)methanone | C19H20N4O

[4-(1H-Indol-3-ylmethyl)-1-piperazinyl](4-pyridinyl)methanone

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID766727

More details:

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

[4-(1H-Indol-3-ylmethyl)-1-piperazinyl](4-pyridinyl)methanon [German] [ACD/IUPAC Name]
[4-(1H-Indol-3-ylmethyl)-1-piperazinyl](4-pyridinyl)methanone [ACD/IUPAC Name]
[4-(1H-Indol-3-ylméthyl)-1-pipérazinyl](4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
[4-(1H-Indol-3-ylmethyl)-piperazin-1-yl]-pyridin-4-yl-methanone
Methanone, [4-(1H-indol-3-ylmethyl)-1-piperazinyl]-4-pyridinyl- [ACD/Index Name]
[4-(1H-indol-3-ylmethyl)piperazin-1-yl](pyridin-4-yl)methanone
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone
3-[(4-isonicotinoyl-1-piperazinyl)methyl]-1H-indole
3-{[4-(PYRIDINE-4-CARBONYL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE
442651-45-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04057327 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 551.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.2±30.1 °C
    Index of Refraction: 1.684
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.73
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.39
    ACD/KOC (pH 7.4): 124.91
    Polar Surface Area: 52 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 249.6±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  3233
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -17.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.0623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9680  (months      )
   Biowin4 (Primary Survey Model) :   3.2842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1356
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5118
 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):  2.69E-006 Pa (2.02E-008 mm Hg)
  Log Koa (Koawin est  ): 18.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  3.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.8119 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.005 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+005
      Log Koc:  5.082 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+016  hours   (8.116E+014 days)
    Half-Life from Model Lake : 2.125E+017  hours   (8.854E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.82e-011       0.8          1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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