ChemSpider 2D Image | 1-(2-Hydroxyethyl)-5-oxo-3-pyrrolidinecarboxylic acid | C7H11NO4

1-(2-Hydroxyethyl)-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC7H11NO4
  • Average mass173.167 Da
  • Monoisotopic mass173.068802 Da
  • ChemSpider ID171909

More details:






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

1-(2-Hydroxyethyl)-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-(2-Hydroxyethyl)-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-(2-Hydroxyethyl)-5-oxopyrrolidine-3-carboxylic acid
256-085-1 [EINECS]
3-Pyrrolidinecarboxylic acid, 1-(2-hydroxyethyl)-5-oxo- [ACD/Index Name]
Acide 1-(2-hydroxyéthyl)-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
[43094-95-7]
1-(2-Hydroxyethyl)-5-oxo-pyrrolidine-3-carboxylic acid
1-(2-Hydroxy-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid
1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD07357604 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 452.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±6.0 kJ/mol
Flash Point: 227.6±25.9 °C
Index of Refraction: 1.546
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 123.6±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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: -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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1067
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2869  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3183  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8166
   Biowin6 (MITI Non-Linear Model):   0.8524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4391
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  6.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4239 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (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: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.758E+013  hours   (2.816E+012 days)
    Half-Life from Model Lake : 7.373E+014  hours   (3.072E+013 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       7.5e-010        7.92         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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