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Search term: LEGQADSDIOYPOS-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-{[4-(4-Methylbenzyl)-1-piperazinyl]methyl}-1H-indole | C21H25N3

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

  • Molecular FormulaC21H25N3
  • Average mass319.443 Da
  • Monoisotopic mass319.204834 Da
  • ChemSpider ID587037

More details:

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

1H-Indole, 3-[[4-[(4-methylphenyl)methyl]-1-piperazinyl]methyl]- [ACD/Index Name]
3-({4-[(4-METHYLPHENYL)METHYL]PIPERAZIN-1-YL}METHYL)-1H-INDOLE
3-[[4-[(4-Methylphenyl)methyl]-1-piperazinyl]methyl]-1H-indole
3-{[4-(4-Methylbenzyl)-1-piperazinyl]methyl}-1H-indol [German] [ACD/IUPAC Name]
3-{[4-(4-Methylbenzyl)-1-piperazinyl]methyl}-1H-indole [ACD/IUPAC Name]
3-{[4-(4-Méthylbenzyl)-1-pipérazinyl]méthyl}-1H-indole [French] [ACD/IUPAC Name]
356085-10-4 [RN]
3-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
3-[4-(4-Methyl-benzyl)-piperazin-1-ylmethyl]-1H-indole
3-{[4-(4-methylbenzyl)piperazin-1-yl]methyl}-1H-indole

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

BIM-0036810.P001 [DBID]
CBMicro_036809 [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: 489.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±27.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 3.49
    ACD/KOC (pH 5.5): 23.49
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 145.26
    ACD/KOC (pH 7.4): 977.04
    Polar Surface Area: 22 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 273.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-007 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):  148.4
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.401E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2396
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9088  (months      )
   Biowin4 (Primary Survey Model) :   2.7423  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3250
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0390
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 15.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.4461 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.328 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.379E+006
      Log Koc:  6.140 

 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 = 1.835 (BCF = 68.37)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.372E+010  hours   (3.488E+009 days)
    Half-Life from Model Lake : 9.133E+011  hours   (3.805E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       5.29e-007       0.644        1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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