ChemSpider 2D Image | 3-{[4-(3-Methoxybenzyl)-1-piperazinyl]methyl}-1H-indole | C21H25N3O

3-{[4-(3-Methoxybenzyl)-1-piperazinyl]methyl}-1H-indole

  • Molecular FormulaC21H25N3O
  • Average mass335.443 Da
  • Monoisotopic mass335.199768 Da
  • ChemSpider ID587034

More details:

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

1H-Indole, 3-[[4-[(3-methoxyphenyl)methyl]-1-piperazinyl]methyl]- [ACD/Index Name]
3-({4-[(3-METHOXYPHENYL)METHYL]PIPERAZIN-1-YL}METHYL)-1H-INDOLE
3-{[4-(3-Methoxybenzyl)-1-piperazinyl]methyl}-1H-indol [German] [ACD/IUPAC Name]
3-{[4-(3-Methoxybenzyl)-1-piperazinyl]methyl}-1H-indole [ACD/IUPAC Name]
3-{[4-(3-Méthoxybenzyl)-1-pipérazinyl]méthyl}-1H-indole [French] [ACD/IUPAC Name]
3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
3-[4-(3-Methoxy-benzyl)-piperazin-1-ylmethyl]-1H-indole
3-{[4-(3-methoxybenzyl)piperazin-1-yl]methyl}-1H-indole
355821-38-4 [RN]
AC1LDRZU
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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: 508.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.4±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 13.10
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 55.38
    ACD/KOC (pH 7.4): 504.36
    Polar Surface Area: 32 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 281.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-010  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  298.2
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3092
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8901  (months      )
   Biowin4 (Primary Survey Model) :   2.8649  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2184
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5688
 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):  1.02E-005 Pa (7.64E-008 mm Hg)
  Log Koa (Koawin est  ): 16.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  6.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 446.3724 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.253 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.062E+005
      Log Koc:  5.783 

 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 = 1.476 (BCF = 29.9)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.596E+012  hours   (6.649E+010 days)
    Half-Life from Model Lake : 1.741E+013  hours   (7.253E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       5.88e-008       0.575        1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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