ChemSpider 2D Image | 2-[3-(1H-Indol-3-yl)-propyl]-isoindole-1,3-dione | C19H16N2O2

2-[3-(1H-Indol-3-yl)-propyl]-isoindole-1,3-dione

  • Molecular FormulaC19H16N2O2
  • Average mass304.342 Da
  • Monoisotopic mass304.121185 Da
  • ChemSpider ID792705

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[3-(1H-indol-3-yl)propyl]- [ACD/Index Name]
2-[3-(1H-Indol-3-yl)propyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[3-(1H-Indol-3-yl)propyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[3-(1H-Indol-3-yl)propyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[3-(1H-Indol-3-yl)-propyl]-isoindole-1,3-dione
14161-50-3 [RN]
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione

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

EU-0067418 [DBID]
MLS000591400 [DBID]
SMR000219031 [DBID]
ZINC00488366 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 524.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.9±25.4 °C
    Index of Refraction: 1.695
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 437.57
    ACD/KOC (pH 5.5): 2704.37
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 437.57
    ACD/KOC (pH 7.4): 2704.37
    Polar Surface Area: 53 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 229.8±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) =  4.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  562.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.24E-012  (Modified Grain method)
        Subcooled liquid VP: 7.15E-010 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):  2.661
           log Kow used: 4.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.19978 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.25E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.876E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.26  (KowWin est)
      Log Kaw used:  -10.668  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.928
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6573
       Biowin2 (Non-Linear Model)     :   0.3239
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4517  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3401  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0762
       Biowin6 (MITI Non-Linear Model):   0.0116
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0926
     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):  9.53E-008 Pa (7.15E-010 mm Hg)
      Log Koa (Koawin est  ): 14.928
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  31.5 
           Octanol/air (Koa) model:  208 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 223.0212 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.576 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    :  1.211E+004
          Log Koc:  4.083 
    
     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 = 2.581 (BCF = 380.9)
           log Kow used: 4.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.946E+009  hours   (8.106E+007 days)
        Half-Life from Model Lake : 2.122E+010  hours   (8.843E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              43.12  percent
        Total biodegradation:        0.42  percent
        Total sludge adsorption:    42.69  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       0.00638         1.15         1000       
       Water     11.3            900          1000       
       Soil      83.8            1.8e+003     1000       
       Sediment  4.89            8.1e+003     0          
         Persistence Time: 1.76e+003 hr
    
    
    
    
                        

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