ChemSpider 2D Image | Ethyl pyroglutamate | C7H11NO3

Ethyl pyroglutamate

  • Molecular FormulaC7H11NO3
  • Average mass157.167 Da
  • Monoisotopic mass157.073898 Da
  • ChemSpider ID558651

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-5-Oxoproline ethyl ester
5-Oxo-D-prolinate d'éthyle [French] [ACD/IUPAC Name]
68766-96-1 [RN]
D-5-Oxo-2-pyrrolidinecarboxylic acid ethyl ester
D-Proline, 5-oxo-, ethyl ester [ACD/Index Name]
D-PYROGLUTAMIC ACID ETHYL ESTER
ethyl (2R)-5-oxopyrrolidine-2-carboxylate
Ethyl (R)-(-)-2-pyrrolidone-5-carboxylate
Ethyl 5-oxo-D-prolinate [ACD/IUPAC Name]
Ethyl 5-oxo-D-proline
More...

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

82622 [DBID]
309788_ALDRICH [DBID]
83173_FLUKA [DBID]
ZINC04262344 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 312.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 142.9±25.9 °C
Index of Refraction: 1.466
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.35
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.35
Polar Surface Area: 55 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 135.4±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000162  (Modified Grain method)
    Subcooled liquid VP: 0.000851 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):  5.346e+004
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3441e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.267E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -7.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0571
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9378  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8166
   Biowin6 (MITI Non-Linear Model):   0.8921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1859
 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):  0.113 Pa (0.000851 mm Hg)
  Log Koa (Koawin est  ): 7.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-005 
       Octanol/air (Koa) model:  9.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000954 
       Mackay model           :  0.00211 
       Octanol/air (Koa) model:  0.000731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5216 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.57
      Log Koc:  1.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.102E+005  hours   (3.376E+004 days)
    Half-Life from Model Lake : 8.838E+006  hours   (3.683E+005 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       0.021           20.5         1000       
   Water     38.4            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 580 hr

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