ChemSpider 2D Image | 2-Methyl-3-{4-pyridinyl[4-(2-pyridinyl)-1-piperazinyl]methyl}-1H-indole | C24H25N5

2-Methyl-3-{4-pyridinyl[4-(2-pyridinyl)-1-piperazinyl]methyl}-1H-indole

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID3642141

More details:

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

1H-Indole, 2-methyl-3-[4-pyridinyl[4-(2-pyridinyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-Methyl-3-{4-pyridinyl[4-(2-pyridinyl)-1-piperazinyl]methyl}-1H-indol [German] [ACD/IUPAC Name]
2-Methyl-3-{4-pyridinyl[4-(2-pyridinyl)-1-piperazinyl]methyl}-1H-indole [ACD/IUPAC Name]
2-Méthyl-3-{4-pyridinyl[4-(2-pyridinyl)-1-pipérazinyl]méthyl}-1H-indole [French] [ACD/IUPAC Name]
2-Methyl-3-{pyridin-4-yl[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole
1-[(2-methylindol-3-yl)-4-pyridylmethyl]-4-(2-pyridyl)piperazine
112632-96-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.1±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 25.52
ACD/KOC (pH 7.4): 198.81
Polar Surface Area: 48 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 310.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  319.2
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -17.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1000
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6124  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4562
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9954
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 21.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  1.11E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.6019 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.657 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.824E+006
      Log Koc:  6.834 

 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 = 2.358 (BCF = 228.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+016  hours   (9.479E+014 days)
    Half-Life from Model Lake : 2.482E+017  hours   (1.034E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       6.65e-011       0.722        1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

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