ChemSpider 2D Image | (2,5-Dioxo-3-pyrrolidinyl)acetic acid | C6H7NO4

(2,5-Dioxo-3-pyrrolidinyl)acetic acid

  • Molecular FormulaC6H7NO4
  • Average mass157.124 Da
  • Monoisotopic mass157.037506 Da
  • ChemSpider ID203407

More details:

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

(2,5-Dioxo-3-pyrrolidinyl)acetic acid [ACD/IUPAC Name]
(2,5-Dioxo-3-pyrrolidinyl)essigsäure [German] [ACD/IUPAC Name]
(2,5-Dioxopyrrolidin-3-yl)acetic acid
2-(2,5-dioxopyrrolidin-3-yl)acetic acid
3-Pyrrolidineacetic acid, 2,5-dioxo- [ACD/Index Name]
6324-87-4 [RN]
Acide (2,5-dioxo-3-pyrrolidinyl)acétique [French] [ACD/IUPAC Name]
(2,5-dioxopyrrolidin-3-yl)aceticacid
[84767-78-2] [RN]
705279-41-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09036137 [DBID]
NSC31727 [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: 475.0±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±6.0 kJ/mol
    Flash Point: 241.0±21.2 °C
    Index of Refraction: 1.511
    Molar Refractivity: 32.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.49
    ACD/LogD (pH 5.5): -2.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 109.9±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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-009  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  7.167e+005
       log Kow used: -1.18 (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 :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7454
   Biowin2 (Non-Linear Model)     :   0.8054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2165  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5074
   Biowin6 (MITI Non-Linear Model):   0.4160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9683
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.56E-005 Pa (3.42E-007 mm Hg)
  Log Koa (Koawin est  ): 9.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0658 
       Octanol/air (Koa) model:  0.00159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9674 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (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]:
    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: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+009  hours   (1.223E+008 days)
    Half-Life from Model Lake : 3.203E+010  hours   (1.334E+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       2.55e-005       17.2         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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