ChemSpider 2D Image | 5-Oxo-1,2-pyrrolidinedicarboxylic acid | C6H7NO5

5-Oxo-1,2-pyrrolidinedicarboxylic acid

  • Molecular FormulaC6H7NO5
  • Average mass173.124 Da
  • Monoisotopic mass173.032425 Da
  • ChemSpider ID10758615

More details:

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

1,2-Pyrrolidinedicarboxylic acid, 5-oxo- [ACD/Index Name]
5-Oxo-1,2-pyrrolidindicarbonsäure [German] [ACD/IUPAC Name]
5-Oxo-1,2-pyrrolidinedicarboxylic acid [ACD/IUPAC Name]
Acide 5-oxo-1,2-pyrrolidinedicarboxylique [French] [ACD/IUPAC Name]
1,2-PYRROLIDINEDICARBOXYLIC ACID 5-OXO-
1,2-Pyrrolidinedicarboxylic acid, 5-oxo- (9CI)
5-oxopyrrolidine-1,2-dicarboxylic acid
98109-83-2 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 438.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±6.0 kJ/mol
Flash Point: 219.0±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.71
ACD/LogD (pH 5.5): -5.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 94.9±3.0 dyne/cm
Molar Volume: 100.8±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) =  -2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 6.29E-006 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: -2.33 (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 :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.761E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.33  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7378
   Biowin2 (Non-Linear Model)     :   0.7673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1812  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4302
   Biowin6 (MITI Non-Linear Model):   0.2701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8223
 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):  0.000839 Pa (6.29E-006 mm Hg)
  Log Koa (Koawin est  ): 8.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00358 
       Octanol/air (Koa) model:  0.000232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8549 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.168 (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: -2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.367E+009  hours   (2.653E+008 days)
    Half-Life from Model Lake : 6.945E+010  hours   (2.894E+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       3.32e-006       21.7         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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