ChemSpider 2D Image | 2-(3-Butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-1-isoindolinone | C31H34N2O2

2-(3-Butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-1-isoindolinone

  • Molecular FormulaC31H34N2O2
  • Average mass466.614 Da
  • Monoisotopic mass466.262024 Da
  • ChemSpider ID4368406

More details:

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

1H-Isoindol-1-one, 2-(3-butoxypropyl)-2,3-dihydro-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]- [ACD/Index Name]
2-(3-Butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-1-isoindolinon [German] [ACD/IUPAC Name]
2-(3-Butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-1-isoindolinone [ACD/IUPAC Name]
2-(3-Butoxypropyl)-3-[1-méthyl-2-(4-méthylphényl)-1H-indol-3-yl]-1-isoindolinone [French] [ACD/IUPAC Name]
2-(3-Butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]isoindolin-1-one
2-(3-Butoxy-propyl)-3-(1-methyl-2-p-tolyl-1H-indol-3-yl)-2,3-dihydro-isoindol-1-one
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2,3-dihydro-1H-isoindol-1-one
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
931369-03-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 634.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.5±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 142.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 28954.16
    ACD/KOC (pH 5.5): 54359.77
    ACD/LogD (pH 7.4): 6.17
    ACD/BCF (pH 7.4): 28954.16
    ACD/KOC (pH 7.4): 54359.77
    Polar Surface Area: 34 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 411.3±7.0 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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-015  (Modified Grain method)
    Subcooled liquid VP: 5.26E-012 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):  0.001448
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6762e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.422E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -12.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5513
   Biowin2 (Non-Linear Model)     :   0.1262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1203
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7938
 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):  7.01E-010 Pa (5.26E-012 mm Hg)
  Log Koa (Koawin est  ): 19.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E+003 
       Octanol/air (Koa) model:  1.1E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.8156 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.987 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+007
      Log Koc:  7.010 

 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 = 4.626 (BCF = 4.227e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.792E+011  hours   (1.163E+010 days)
    Half-Life from Model Lake : 3.046E+012  hours   (1.269E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00389         1            1000       
   Water     1.92            900          1000       
   Soil      38.3            1.8e+003     1000       
   Sediment  59.8            8.1e+003     0          
     Persistence Time: 3.68e+003 hr

    Click to predict properties on the Chemicalize site


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