ChemSpider 2D Image | 1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-1-piperazinyl)ethanone | C16H21N3O

1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-1-piperazinyl)ethanone

  • Molecular FormulaC16H21N3O
  • Average mass271.357 Da
  • Monoisotopic mass271.168457 Da
  • ChemSpider ID625973

More details:

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

1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-(2-Méthyl-1H-indol-3-yl)-2-(4-méthyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2-methyl-1H-indol-3-yl)-2-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-piperazin-1-yl)-ethanone
1-(2-methylindol-3-yl)-2-(4-methylpiperazinyl)ethan-1-one
329266-58-2 [RN]
AC1LESJT
AGN-PC-0JVDPP
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 462.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.4±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.15
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 7.59
    ACD/KOC (pH 7.4): 121.30
    Polar Surface Area: 39 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 234.3±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-008  (Modified Grain method)
    Subcooled liquid VP: 2.64E-006 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):  4952
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3555e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.235E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -12.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2693
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9926  (months      )
   Biowin4 (Primary Survey Model) :   2.7895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0560
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9926
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 14.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  81.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.4212 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.790 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5761
      Log Koc:  3.760 

 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 = -0.127 (BCF = 0.7466)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+011  hours   (7.864E+009 days)
    Half-Life from Model Lake : 2.059E+012  hours   (8.579E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       5.6e-008        0.726        1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement