ChemSpider 2D Image | (3S)-1-(2-Hydroxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid | C11H11NO4

(3S)-1-(2-Hydroxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC11H11NO4
  • Average mass221.209 Da
  • Monoisotopic mass221.068802 Da
  • ChemSpider ID661833
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-1-(2-Hydroxyphenyl)-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(3S)-1-(2-Hydroxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
3-Pyrrolidinecarboxylic acid, 1-(2-hydroxyphenyl)-5-oxo-, (3S)- [ACD/Index Name]
Acide (3S)-1-(2-hydroxyphényl)-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
3GV

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

Density: 1.5±0.1 g/cm3
Boiling Point: 539.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 280.2±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 151.1±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-009  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  3.352e+004
       log Kow used: 0.01 (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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.102E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -14.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0409
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0771  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5108
   Biowin6 (MITI Non-Linear Model):   0.3711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0466
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 14.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1270 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.73
      Log Koc:  1.197 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+013  hours   (6.332E+011 days)
    Half-Life from Model Lake : 1.658E+014  hours   (6.908E+012 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       5.32e-009       9.83         1000       
   Water     38.5            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

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