ChemSpider 2D Image | 2-Methyl-3-[(4-phenyl-1-piperazinyl)(3-pyridinyl)methyl]-1H-indole | C25H26N4

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

  • Molecular FormulaC25H26N4
  • Average mass382.501 Da
  • Monoisotopic mass382.215759 Da
  • ChemSpider ID3056778

More details:

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

1H-Indole, 2-methyl-3-[(4-phenyl-1-piperazinyl)-3-pyridinylmethyl]- [ACD/Index Name]
2-Methyl-3-[(4-phenyl-1-piperazinyl)(3-pyridinyl)methyl]-1H-indol [German] [ACD/IUPAC Name]
2-Methyl-3-[(4-phenyl-1-piperazinyl)(3-pyridinyl)methyl]-1H-indole [ACD/IUPAC Name]
2-Méthyl-3-[(4-phényl-1-pipérazinyl)(3-pyridinyl)méthyl]-1H-indole [French] [ACD/IUPAC Name]
2-Methyl-3-[(4-phenylpiperazin-1-yl)(pyridin-3-yl)methyl]-1H-indole
1-[(2-methylindol-3-yl)-3-pyridylmethyl]-4-phenylpiperazine
2-methyl-3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-1H-indole
315698-21-6 [RN]
AC1MYF0W
AGN-PC-0K1RC1
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 581.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.1±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 118.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 75.05
    ACD/KOC (pH 5.5): 359.52
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 984.09
    ACD/KOC (pH 7.4): 4714.42
    Polar Surface Area: 35 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 316.8±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  110.5
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.604E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -14.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1831
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5773  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6375  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4115
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5137
 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):  3.25E-007 Pa (2.44E-009 mm Hg)
  Log Koa (Koawin est  ): 19.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22 
       Octanol/air (Koa) model:  5.16E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 474.3467 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.235 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 = 2.779 (BCF = 601.1)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+013  hours   (1.239E+012 days)
    Half-Life from Model Lake : 3.245E+014  hours   (1.352E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       3.41e-008       0.541        1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

    Click to predict properties on the Chemicalize site


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