ChemSpider 2D Image | 4,4'-(1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)dibutanoic acid | C18H16N2O8

4,4'-(1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)dibutanoic acid

  • Molecular FormulaC18H16N2O8
  • Average mass388.328 Da
  • Monoisotopic mass388.090668 Da
  • ChemSpider ID1636306

More details:

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

4,4'-(1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindol-2,6(1H,3H)-diyl)dibutansäure [German] [ACD/IUPAC Name]
4,4'-(1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)dibutanoic acid [ACD/IUPAC Name]
Acide 4,4'-(1,3,5,7-tétraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)dibutanoïque [French] [ACD/IUPAC Name]
Pyrrolo[3,4-f]isoindole-2,6(1H,3H)-dibutanoic acid, 5,7-dihydro-1,3,5,7-tetraoxo- [ACD/Index Name]
4,4'-(1,3,5,7-tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6-diyl)dibutanoic acid
4,4'-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-2,6(1H,3H,5H,7H)-diyl)dibutanoic acid
4-[6-(3-Carboxy-propyl)-1,3,5,7-tetraoxo-3,5,6,7-tetrahydro-1H-pyrrolo[3,4-f]isoindol-2-yl]-butyric acid
4-[6-(3-carboxypropyl)-1,3,5,7-tetraoxoazolino[3',4'-5,4]benzo[c]azolidin-2-yl ]butanoic acid
4-[6-(3-carboxypropyl)-1,3,5,7-tetraoxoazolino[3',4'-5,4]benzo[c]azolidin-2-yl]butanoic acid
61052-99-1 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 718.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.2±3.0 kJ/mol
    Flash Point: 388.3±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): -1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 149 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 80.7±3.0 dyne/cm
    Molar Volume: 246.2±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  768.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-019  (Modified Grain method)
    Subcooled liquid VP: 2.36E-015 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):  602.1
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.576E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -24.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.2280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0702  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1747
 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):  3.15E-013 Pa (2.36E-015 mm Hg)
  Log Koa (Koawin est  ): 25.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+006 
       Octanol/air (Koa) model:  4.83E+012 
   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 =  45.2975 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.834 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    :  1787
      Log Koc:  3.252 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+023  hours   (4.76E+021 days)
    Half-Life from Model Lake : 1.246E+024  hours   (5.192E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.5e-010        5.67         1000       
   Water     35.3            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

    Click to predict properties on the Chemicalize site


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