ChemSpider 2D Image | (1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)di-3,1-propanediyl diacetate | C20H20N2O8

(1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)di-3,1-propanediyl diacetate

  • Molecular FormulaC20H20N2O8
  • Average mass416.381 Da
  • Monoisotopic mass416.121979 Da
  • ChemSpider ID1693205

More details:

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

(1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindol-2,6(1H,3H)-diyl)di-3,1-propandiyl-diacetat [German] [ACD/IUPAC Name]
(1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)di-3,1-propanediyl diacetate [ACD/IUPAC Name]
Diacétate de (1,3,5,7-tétraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)di-3,1-propanediyle [French] [ACD/IUPAC Name]
Pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone, 2,6-bis[3-(acetyloxy)propyl]- [ACD/Index Name]
(1,3,5,7-tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)dipropane-3,1-diyl diacetate
(1,3,5,7-tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6-diyl)bis(propane-3,1-diyl) diacetate
(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-2,6(1H,3H,5H,7H)-diyl)bis(propane-3,1-diyl) diacetate
3-[2-(3-acetyloxypropyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propyl acetate
75914-37-3 [RN]
Acetic acid 3-[6-(3-acetoxy-propyl)-1,3,5,7-tetraoxo-3,5,6,7-tetrahydro-1H-pyrrolo[3,4-f]isoindol-2-yl]-propyl ester

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

BAS 01520267 [DBID]
BIM-0003685.P001 [DBID]
CBMicro_003623 [DBID]
ZINC02939054 [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: 580.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.6±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.75
    ACD/KOC (pH 5.5): 190.45
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.75
    ACD/KOC (pH 7.4): 190.45
    Polar Surface Area: 127 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 296.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-016  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  41.29
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.671E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -19.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8977
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4746
   Biowin6 (MITI Non-Linear Model):   0.1485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9857
 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):  5.4E-011 Pa (4.05E-013 mm Hg)
  Log Koa (Koawin est  ): 21.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E+004 
       Octanol/air (Koa) model:  6.78E+008 
   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 =  46.2948 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.772 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    :  826.4
      Log Koc:  2.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.051E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.116  days   
  Kb Half-Life at pH 7:       1.071  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.894 (BCF = 7.841)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+018  hours   (4.787E+016 days)
    Half-Life from Model Lake : 1.253E+019  hours   (5.222E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.83e-008       5.54         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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