ChemSpider 2D Image | [2,5'-bi-2H-isoindole]-1',3'-dione, 2'-(4-ethoxyphenyl)-1,3-dihydro- | C24H20N2O3

[2,5'-bi-2H-isoindole]-1',3'-dione, 2'-(4-ethoxyphenyl)-1,3-dihydro-

  • Molecular FormulaC24H20N2O3
  • Average mass384.427 Da
  • Monoisotopic mass384.147400 Da
  • ChemSpider ID1040364

More details:

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

[2,5'-bi-2H-isoindole]-1',3'-dione, 2'-(4-ethoxyphenyl)-1,3-dihydro-
2'-(4-Ethoxy-phenyl)-1,3-dihydro-[2,5']biisoindolyl-1',3'-dione
2'-(4-ethoxyphenyl)-1,3-dihydro-1'H-2,5'-biisoindole-1',3'(2'H)-dione
2-(4-ethoxyphenyl)-5-(2-isoindolinyl)-1H-isoindole-1,3(2H)-dione
2-(4-ethoxyphenyl)-5-isoindolin-2-ylbenzo[c]azolidine-1,3-dione
311791-10-3 [RN]
5-(1,3-dihydroisoindol-2-yl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
OYCZFRBWIOVIKQ-UHFFFAOYSA-N

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

A1672/0071302 [DBID]
AG-205/11605210 [DBID]
ZINC01023029 [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: 626.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.6±34.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 750.48
    ACD/KOC (pH 5.5): 3978.95
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 750.48
    ACD/KOC (pH 7.4): 3978.95
    Polar Surface Area: 50 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 291.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.17E-011 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):  1.185
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.592E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4912
   Biowin2 (Non-Linear Model)     :   0.0813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0367  (months      )
   Biowin4 (Primary Survey Model) :   3.0822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2923
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1787
 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):  6.89E-009 Pa (5.17E-011 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  435 
       Octanol/air (Koa) model:  39.9 
   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 =  90.7556 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   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    :  1.202E+004
      Log Koc:  4.080 

 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 = 2.463 (BCF = 290.7)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.917E+008  hours   (2.466E+007 days)
    Half-Life from Model Lake : 6.455E+009  hours   (2.69E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0523          2.83         1000       
   Water     11.6            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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