ChemSpider 2D Image | 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]isoindole-1,3-dione | C18H14N2O3

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]isoindole-1,3-dione

  • Molecular FormulaC18H14N2O3
  • Average mass306.315 Da
  • Monoisotopic mass306.100433 Da
  • ChemSpider ID621227

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

1H-Isoindole-1,3(2H)-dione, 2-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]- [ACD/Index Name]
2-[2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoéthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]isoindole-1,3-dione
16875-66-4 [RN]
1H-indole, 1-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]-2,3-dihydro-
2-(2-indolinyl-2-oxoethyl)benzo[c]azoline-1,3-dione
2-[2-(2,3-Dihydro-indol-1-yl)-2-oxo-ethyl]-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003766 [DBID]
ZINC00104823 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 560.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 276.3±20.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.50
    ACD/KOC (pH 5.5): 474.79
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.50
    ACD/KOC (pH 7.4): 474.81
    Polar Surface Area: 58 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 219.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  204.9
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -10.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8665
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0066
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7110
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 12.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4983 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.5
      Log Koc:  2.323 

 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 = 0.869 (BCF = 7.402)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+009  hours   (1.142E+008 days)
    Half-Life from Model Lake : 2.989E+010  hours   (1.245E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.00351         6.84         1000       
   Water     22.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.0906          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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