ChemSpider 2D Image | 2,2'-[1,4-Phenylenebis(oxy-3,1-propanediyl)]bis(1H-isoindole-1,3(2H)-dione) | C28H24N2O6

2,2'-[1,4-Phenylenebis(oxy-3,1-propanediyl)]bis(1H-isoindole-1,3(2H)-dione)

  • Molecular FormulaC28H24N2O6
  • Average mass484.500 Da
  • Monoisotopic mass484.163422 Da
  • ChemSpider ID2048910

More details:

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

1H-Isoindole-1,3(2H)-dione, 2,2'-[1,4-phenylenebis(oxy-3,1-propanediyl)]bis- [ACD/Index Name]
2,2'-[1,4-Phenylenbis(oxy-3,1-propandiyl)]bis(1H-isoindol-1,3(2H)-dion) [German] [ACD/IUPAC Name]
2,2'-[1,4-Phenylenebis(oxy-3,1-propanediyl)]bis(1H-isoindole-1,3(2H)-dione) [ACD/IUPAC Name]
2,2'-[1,4-Phénylènebis(oxy-3,1-propanediyl)]bis(1H-isoindole-1,3(2H)-dione) [French] [ACD/IUPAC Name]
2-(3-(4-(3-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPOXY)PHENOXY)PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE
2-(3-{4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]phenoxy}propyl)-1H-isoindole-1,3(2H)-dione
2-(3-{4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenoxy}propyl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(3-{4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenoxy}propyl)isoindole-1,3-dione
374788-63-3 [RN]
MFCD03617590 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 679.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 364.9±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 129.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1446.75
    ACD/KOC (pH 5.5): 6365.14
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1446.75
    ACD/KOC (pH 7.4): 6365.14
    Polar Surface Area: 93 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 360.7±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  796.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-020  (Modified Grain method)
    Subcooled liquid VP: 4.19E-016 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):  0.01909
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -18.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.6514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0122  (months      )
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2029
 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):  5.59E-014 Pa (4.19E-016 mm Hg)
  Log Koa (Koawin est  ): 24.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+007 
       Octanol/air (Koa) model:  5.16E+011 
   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 =  81.5772 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.573 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    :  1.037E+006
      Log Koc:  6.016 

 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 = 3.514 (BCF = 3263)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.757E+017  hours   (1.566E+016 days)
    Half-Life from Model Lake : 4.099E+018  hours   (1.708E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       7.43e-005       3.15         1000       
   Water     4.18            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.23e+003 hr

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