ChemSpider 2D Image | (S)-2-Oxooxazolidine-4-carboxylic acid | C4H5NO4

(S)-2-Oxooxazolidine-4-carboxylic acid

  • Molecular FormulaC4H5NO4
  • Average mass131.087 Da
  • Monoisotopic mass131.021851 Da
  • ChemSpider ID18745653
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-2-Oxo-1,3-oxazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S)-2-Oxo-1,3-oxazolidine-4-carboxylic acid [ACD/IUPAC Name]
(4S)-2-Oxo-4-oxazolidinecarboxylic acid
(S)-2-Oxooxazolidine-4-carboxylic acid [ACD/IUPAC Name]
19525-95-2 [RN]
4-Oxazolidinecarboxylic acid, 2-oxo-, (4S)- [ACD/Index Name]
Acide (4S)-2-oxo-1,3-oxazolidine-4-carboxylique [French] [ACD/IUPAC Name]
T5MVOTJ EVQ &&S Form [WLN]
(4S)-2-Oxo-oxazolidine-4-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 569.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 298.2±27.1 °C
Index of Refraction: 1.504
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 84.5±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000627 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: -0.98 (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:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -9.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8374
   Biowin2 (Non-Linear Model)     :   0.9427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2274  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2378  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4920
   Biowin6 (MITI Non-Linear Model):   0.5991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9423
 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):  0.0836 Pa (0.000627 mm Hg)
  Log Koa (Koawin est  ): 8.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.00878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3395 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+008  hours   (4.917E+006 days)
    Half-Life from Model Lake : 1.287E+009  hours   (5.364E+007 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       0.000134        16.7         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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