ChemSpider 2D Image | 5-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-5-oxopentanoic acid | C9H11NO6

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

  • Molecular FormulaC9H11NO6
  • Average mass229.187 Da
  • Monoisotopic mass229.058640 Da
  • ChemSpider ID8140206

More details:

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

5-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-5-oxopentanoic acid [ACD/IUPAC Name]
5-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-[(2,5-dioxo-1-pyrrolidinyl)oxy]-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(2,5-dioxo-1-pyrrolidinyl)oxy]-5-oxo- [ACD/Index Name]
116920-04-8 [RN]
5-​[(2,​5-​dioxopyrrolidin-​1-​yl)​oxy]​-​5-​oxopentanoic acid
5-((2,5-Dioxopyrrolidin-1-yl)oxy)-5-oxopentanoic acid
5-[(2,5-dioxopyrrolidin-1-yl)oxy]-5-oxopentanoic acid
MFCD27941889

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 420.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±6.0 kJ/mol
    Flash Point: 208.1±29.3 °C
    Index of Refraction: 1.538
    Molar Refractivity: 49.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.78
    ACD/LogD (pH 5.5): -1.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 63.7±5.0 dyne/cm
    Molar Volume: 157.6±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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: -1.90 (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 :   4.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -11.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7111
   Biowin2 (Non-Linear Model)     :   0.5980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0573  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3992
   Biowin6 (MITI Non-Linear Model):   0.2324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8608
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 9.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6477 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (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 :  7.047E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.639  minutes
  Kb Half-Life at pH 7:      16.392  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+010  hours   (8.529E+008 days)
    Half-Life from Model Lake : 2.233E+011  hours   (9.305E+009 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       4.44e-006       11.9         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement