ChemSpider 2D Image | 2,2'-(Oxydi-2,1-ethanediyl)bis(1H-isoindole-1,3(2H)-dione) | C20H16N2O5

2,2'-(Oxydi-2,1-ethanediyl)bis(1H-isoindole-1,3(2H)-dione)

  • Molecular FormulaC20H16N2O5
  • Average mass364.351 Da
  • Monoisotopic mass364.105927 Da
  • ChemSpider ID216947

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

1H-Isoindole-1,3(2H)-dione, 2,2'-(oxydi-2,1-ethanediyl)bis- [ACD/Index Name]
2,2'-(Oxydi-2,1-ethandiyl)bis(1H-isoindol-1,3(2H)-dion) [German] [ACD/IUPAC Name]
2,2'-(Oxydi-2,1-ethanediyl)bis(1H-isoindole-1,3(2H)-dione) [ACD/IUPAC Name]
2,2'-(Oxydi-2,1-éthanediyl)bis(1H-isoindole-1,3(2H)-dione) [French] [ACD/IUPAC Name]
2,2'-(oxydiethane-2,1-diyl)bis(1H-isoindole-1,3(2H)-dione)
2,2'-[oxybis(ethane-2,1-diyl)]bis(1H-isoindole-1,3(2H)-dione)
2,2'-[Oxydi(ethane-2,1-diyl)]di(1H-isoindole-1,3(2H)-dione)
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]isoindole-1,3-dione
2-{2-[2-(1,3-dioxobenzo[c]azolidin-2-yl)ethoxy]ethyl}benzo[c]azoline-1,3-dione
43113-25-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00338047 [DBID]
EU-0084481 [DBID]
MLS000030308 [DBID]
NCIOpen2_008095 [DBID]
NSC63184 [DBID]
SMR000008647 [DBID]
ZINC01691489 [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: 549.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.2±25.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.72
    ACD/KOC (pH 5.5): 449.94
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.72
    ACD/KOC (pH 7.4): 449.94
    Polar Surface Area: 84 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 258.1±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) =  2.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  676.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  295.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.91E-016  (Modified Grain method)
        Subcooled liquid VP: 7.03E-013 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):  45.03
           log Kow used: 2.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.9291 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.91E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.357E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.40  (KowWin est)
      Log Kaw used:  -17.439  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.839
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2267
       Biowin2 (Non-Linear Model)     :   0.0037
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3853  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3123  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1070
       Biowin6 (MITI Non-Linear Model):   0.0044
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0806
     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):  9.37E-011 Pa (7.03E-013 mm Hg)
      Log Koa (Koawin est  ): 19.839
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.2E+004 
           Octanol/air (Koa) model:  1.69E+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 =  72.3198 E-12 cm3/molecule-sec
          Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.775 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    :  4699
          Log Koc:  3.672 
    
     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 = 1.150 (BCF = 14.12)
           log Kow used: 2.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.254E+016  hours   (5.226E+014 days)
        Half-Life from Model Lake : 1.368E+017  hours   (5.701E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.84  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.74  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       2.1e-006        3.55         1000       
       Water     17.1            900          1000       
       Soil      82.8            1.8e+003     1000       
       Sediment  0.117           8.1e+003     0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

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