ChemSpider 2D Image | 1-(2,3-dihydro-1H-indol-1-yl)-2-(4-methylpiperazino)-1-ethanone | C15H21N3O

1-(2,3-dihydro-1H-indol-1-yl)-2-(4-methylpiperazino)-1-ethanone

  • Molecular FormulaC15H21N3O
  • Average mass259.347 Da
  • Monoisotopic mass259.168457 Da
  • ChemSpider ID621232

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

1-(2,3-Dihydro-1H-indol-1-yl)-2-(4-methyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-(4-methyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-(4-méthyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
1-(2,3-dihydro-1H-indol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
1-(2,3-dihydro-1H-indol-1-yl)-2-(4-methylpiperazino)-1-ethanone
1-(2,3-Dihydro-indol-1-yl)-2-(4-methyl-piperazin-1-yl)-ethanone
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1-(2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
1-[(4-methyl-1-piperazinyl)acetyl]indoline
1-[(4-methylpiperazin-1-yl)acetyl]indoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02588987 [DBID]
EU-0007788 [DBID]
Maybridge2_000583 [DBID]
SDCCGMLS-0065061.P001 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 209.8±19.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.10
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 1.82
    ACD/KOC (pH 7.4): 43.26
    Polar Surface Area: 27 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 225.4±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-005 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):  7079
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.112E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -11.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4784
   Biowin2 (Non-Linear Model)     :   0.1357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9874  (months      )
   Biowin4 (Primary Survey Model) :   3.0345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0232
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0387
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 11.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3926 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1195
      Log Koc:  3.077 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.327E+009  hours   (2.22E+008 days)
    Half-Life from Model Lake : 5.811E+010  hours   (2.421E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.1e-006        1.27         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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