ChemSpider 2D Image | 2-Oxo-3-(2-oxopropyl)-1-propyl-2,3-dihydro-1H-indol-3-yl acetate | C16H19NO4

2-Oxo-3-(2-oxopropyl)-1-propyl-2,3-dihydro-1H-indol-3-yl acetate

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID2161798

More details:

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

2H-Indol-2-one, 3-(acetyloxy)-1,3-dihydro-3-(2-oxopropyl)-1-propyl- [ACD/Index Name]
2-Oxo-3-(2-oxopropyl)-1-propyl-2,3-dihydro-1H-indol-3-yl acetate [ACD/IUPAC Name]
2-Oxo-3-(2-oxopropyl)-1-propyl-2,3-dihydro-1H-indol-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-oxo-3-(2-oxopropyl)-1-propyl-2,3-dihydro-1H-indol-3-yle [French] [ACD/IUPAC Name]
Acetic acid 2-oxo-3-(2-oxo-propyl)-1-propyl-2,3-dihydro-1H-indol-3-yl ester
[2-oxo-3-(2-oxopropyl)-1-propylindol-3-yl] acetate
332392-55-9 [RN]

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

BAS 01579644 [DBID]
ChemDiv1_006252 [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: 473.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.3±28.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 77.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.14
    ACD/KOC (pH 5.5): 207.82
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.14
    ACD/KOC (pH 7.4): 207.82
    Polar Surface Area: 64 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 48.8±5.0 dyne/cm
    Molar Volume: 239.0±5.0 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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-008  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  1322
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3070.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8170
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6894
   Biowin6 (MITI Non-Linear Model):   0.6375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8285
 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):  0.000387 Pa (2.9E-006 mm Hg)
  Log Koa (Koawin est  ): 11.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00776 
       Octanol/air (Koa) model:  0.0793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7980 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.54
      Log Koc:  1.629 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.008E-002  L/mol-sec
  Kb Half-Life at pH 8:     133.531  days   
  Kb Half-Life at pH 7:       3.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.228 (BCF = 1.692)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.097E+008  hours   (3.374E+007 days)
    Half-Life from Model Lake : 8.833E+009  hours   (3.68E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.08e-005       10.8         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement