ChemSpider 2D Image | Methyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate | C5H7NO4

Methyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate

  • Molecular FormulaC5H7NO4
  • Average mass145.113 Da
  • Monoisotopic mass145.037506 Da
  • ChemSpider ID341565

  • 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-oxazolidine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
132682-22-5 [RN]
4-Oxazolidinecarboxylic acid, 2-oxo-, methyl ester, (4S)- [ACD/Index Name]
Methyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate [ACD/IUPAC Name]
Methyl-(4S)-2-oxo-1,3-oxazolidin-4-carboxylat [German] [ACD/IUPAC Name]
(S)-4-Carbomethoxy oxazolidin-2-one
(S)-4-Carbomethoxyoxazolidin-2-one
(s)-methyl 2-oxooxazolidine-4-carboxylate
(S)-METHYL2-OXOOXAZOLIDINE-4-CARBOXYLATE
4-Oxazolidinecarboxylic acid, 2-oxo-, methyl ester, (4S)- (9CI)
More...

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

NCI60_027187 [DBID]
NSC676712 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 357.8±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 170.2±24.8 °C
    Index of Refraction: 1.456
    Molar Refractivity: 29.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.32
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.32
    Polar Surface Area: 65 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 109.9±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00241  (Modified Grain method)
    Subcooled liquid VP: 0.00571 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):  1.157e+005
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.259e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -7.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9322
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9720  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6133
   Biowin6 (MITI Non-Linear Model):   0.7905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8478
 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):  0.761 Pa (0.00571 mm Hg)
  Log Koa (Koawin est  ): 6.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-006 
       Octanol/air (Koa) model:  2.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  0.00017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9974 E-12 cm3/molecule-sec
      Half-Life =     1.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000229 (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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.875E+005  hours   (1.615E+004 days)
    Half-Life from Model Lake : 4.228E+006  hours   (1.762E+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       0.0421          25.7         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 575 hr

    Click to predict properties on the Chemicalize site


    Advertisement