ChemSpider 2D Image | D-(+)-Pyroglutamic Acid | C5H7NO3

D-(+)-Pyroglutamic Acid

  • Molecular FormulaC5H7NO3
  • Average mass129.114 Da
  • Monoisotopic mass129.042587 Da
  • ChemSpider ID388752
  • defined stereocentres - 1 of 1 defined stereocentres


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

D-(+)-Pyroglutamic Acid
(2R)-2-Carboxy-5-pyrrolidinone
(2R)-5-Hydroxy-3,4-dihydro-2H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
(2R)-5-Hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
(2R)-5-Oxo-2-pyrrolidinecarboxylic acid
(R)-(+)-2-Pyrrolidone-5-carboxylic Acid
(R)-5-Oxo-2-pyrrolidinecarboxylic acid
(R)-5-Oxopyrrolidine-2-carboxylic acid
(R)-pyroglutamic acid
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-5-hydroxy-, (2R)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

422614_ALDRICH [DBID]
83165_FLUKA [DBID]
83167_FLUKA [DBID]
bmse000483 [DBID]
C02237 [DBID]
CHEBI:16924 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 382.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.0±6.0 kJ/mol
Flash Point: 185.1±30.7 °C
Index of Refraction: 1.627
Molar Refractivity: 28.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.95
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 80.8±7.0 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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-006  (Modified Grain method)
    MP  (exp database):  184.7 deg C
    Subcooled liquid VP: 0.000236 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):  3.799e+005
       log Kow used: -0.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.76e+005 mg/L (13 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  476000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9689
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2242  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2525  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6877
   Biowin6 (MITI Non-Linear Model):   0.7617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2544
 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):  0.0315 Pa (0.000236 mm Hg)
  Log Koa (Koawin est  ): 9.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-005 
       Octanol/air (Koa) model:  0.000537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00343 
       Mackay model           :  0.00757 
       Octanol/air (Koa) model:  0.0412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1349 E-12 cm3/molecule-sec
      Half-Life =     0.757 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0055 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477
      Log Koc:  0.169 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+008  hours   (1.301E+007 days)
    Half-Life from Model Lake : 3.407E+009  hours   (1.42E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.11e-005       18.2         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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