ChemSpider 2D Image | 1-(2-(Piperidin-1-yl)ethyl)indoline-2,3-dione | C15H18N2O2

1-(2-(Piperidin-1-yl)ethyl)indoline-2,3-dione

  • Molecular FormulaC15H18N2O2
  • Average mass258.316 Da
  • Monoisotopic mass258.136841 Da
  • ChemSpider ID1551458

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

1-(2-(Piperidin-1-yl)ethyl)indoline-2,3-dione
1-(2-Piperidin-1-yl-ethyl)-1H-indole-2,3-dione
1-[2-(1-Piperidinyl)ethyl]-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-[2-(1-Piperidinyl)ethyl]-1H-indole-2,3-dione [ACD/IUPAC Name]
1-[2-(1-Pipéridinyl)éthyl]-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-[2-(piperidin-1-yl)ethyl]-1H-indole-2,3-dione
1H-Indole-2,3-dione, 1-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
59184-59-7 [RN]
1-(2-piperidin-1-ylethyl)-1H-indole-2,3-dione
1-(2-piperidin-1-ylethyl)indole-2,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36986063 [DBID]
BAS 00527627 [DBID]
MLS000527143 [DBID]
SMR000117617 [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: 419.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 188.6±21.6 °C
    Index of Refraction: 1.585
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): -0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.65
    Polar Surface Area: 41 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 213.7±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  1532
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -10.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6295
   Biowin2 (Non-Linear Model)     :   0.4524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2158
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7365
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  0.428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3202 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.7
      Log Koc:  1.879 

 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 = 0.330 (BCF = 2.137)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.065E+009  hours   (1.277E+008 days)
    Half-Life from Model Lake : 3.344E+010  hours   (1.393E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.38e-006       2.17         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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