ChemSpider 2D Image | 4-(2-(Propylamino)ethyl)indolin-2-one | C13H18N2O

4-(2-(Propylamino)ethyl)indolin-2-one

  • Molecular FormulaC13H18N2O
  • Average mass218.295 Da
  • Monoisotopic mass218.141907 Da
  • ChemSpider ID8573928

More details:

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

106916-16-9 [RN]
2H-Indol-2-one, 1,3-dihydro-4-[2-(propylamino)ethyl]- [ACD/Index Name]
4-(2-(Propylamino)ethyl)indolin-2-one
4-[2-(Propylamino)ethyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
4-[2-(Propylamino)ethyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
4-[2-(Propylamino)éthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
[106916-16-9] [RN]
1,3-dihydro-4-[2-(propylamino)ethyl]-2H-Indol-2-one
1215798-00-7 [RN]
2H-Indol-2-one,1,3-dihydro-4-[2-(propylamino)ethyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 387.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 154.2±28.0 °C
    Index of Refraction: 1.549
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): -1.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 41 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 202.2±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):  398.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-007  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  949.6
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2131.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1169
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.1473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0860
 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):  0.00118 Pa (8.82E-006 mm Hg)
  Log Koa (Koawin est  ): 12.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0844 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8702 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  868.9
      Log Koc:  2.939 

 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 = 0.714 (BCF = 5.176)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.553E+008  hours   (2.731E+007 days)
    Half-Life from Model Lake : 7.149E+009  hours   (2.979E+008 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       1.5e-005        2.06         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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