ChemSpider 2D Image | 2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl 4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoate | C14H14N2O8

2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl 4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoate

  • Molecular FormulaC14H14N2O8
  • Average mass338.270 Da
  • Monoisotopic mass338.075012 Da
  • ChemSpider ID169668

More details:






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

2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl 4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoate [ACD/IUPAC Name]
2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl-4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoate de 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxo-, 2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl ester [ACD/Index Name]
1-[2-(2,5-DIOXOPYRROL-1-YL)ETHYL] 2,5-DIOXOPYRROLIDIN-1-YL BUTANEDIOATE
132774-52-8 [RN]
2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl (2,5-dioxopyrrolidin-1-yl) succinate
2-(2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-1-YL)ETHYL 4-[(2,5-DIOXOPYRROLIDIN-1-YL)OXY]-4-OXOBUTANOATE
4-Mess
Butanedioic acid,1-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl] 4-(2,5-dioxo-1-pyrrolidinyl)ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 527.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.8±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 74.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.10
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.10
Polar Surface Area: 127 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 222.5±5.0 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) =  -2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  3.69e+004
       log Kow used: -2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.36  (KowWin est)
  Log Kaw used:  -19.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.9076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2990
   Biowin6 (MITI Non-Linear Model):   0.0727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7248
 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):  6.36E-009 Pa (4.77E-011 mm Hg)
  Log Koa (Koawin est  ): 16.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  472 
       Octanol/air (Koa) model:  1.59E+004 
   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 =  43.0134 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.984 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  262.3
      Log Koc:  2.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.021E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.301  minutes
  Kb Half-Life at pH 7:      23.006  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.526E+017  hours   (2.719E+016 days)
    Half-Life from Model Lake :  7.12E+018  hours   (2.967E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.8e-010        5.75         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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