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ChemSpider 2D Image | 4-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoic acid | C8H9NO6

4-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoic acid

  • Molecular FormulaC8H9NO6
  • Average mass215.160 Da
  • Monoisotopic mass215.042984 Da
  • ChemSpider ID8395506

More details:






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

102696-21-9 [RN]
4-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutanoic acid
Acide 4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxo- [ACD/Index Name]
4-((2,5-Dioxopyrrolidin-1-yl)oxy)-4-oxobutanoic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 400.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 196.1±29.3 °C
Index of Refraction: 1.545
Molar Refractivity: 44.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.00
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 141.3±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) =  -2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 6.59E-007 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):  1e+006
       log Kow used: -2.39 (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:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.794E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.39  (KowWin est)
  Log Kaw used:  -11.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7178
   Biowin2 (Non-Linear Model)     :   0.6448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9229  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3915
   Biowin6 (MITI Non-Linear Model):   0.2281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8348
 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):  8.79E-005 Pa (6.59E-007 mm Hg)
  Log Koa (Koawin est  ): 9.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  0.00075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.0566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2346 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.927E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.164  minutes
  Kb Half-Life at pH 7:      11.637  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.634E+010  hours   (1.098E+009 days)
    Half-Life from Model Lake : 2.874E+011  hours   (1.197E+010 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       2.06e-006       12.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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