ChemSpider 2D Image | Methyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate | C7H9NO5

Methyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate

  • Molecular FormulaC7H9NO5
  • Average mass187.150 Da
  • Monoisotopic mass187.048065 Da
  • ChemSpider ID19975496

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1663-47-4 [RN]
216-770-8 [EINECS]
3-[(4S)-2,5-Dioxo-1,3-oxazolidin-4-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
4-Oxazolidinepropanoic acid, 2,5-dioxo-, methyl ester, (4S)- [ACD/Index Name]
Methyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate [ACD/IUPAC Name]
Methyl-3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoat [German] [ACD/IUPAC Name]
(S)-Methyl 3-(2,5-dioxooxazolidin-4-yl)propanoate
??-Methyl-L-glutamate-N-carboxy anhydride
methyl (S)-2,5-dioxooxazolidine-4-propionate
Methyl (S)-3-(2,5-Dioxo-4-oxazolidinyl)propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.464
    Molar Refractivity: 39.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.27
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.79
    Polar Surface Area: 82 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 142.9±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000882  (Modified Grain method)
    Subcooled liquid VP: 0.00273 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):  4.164e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3665e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.216E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -7.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8326
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9258  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8067  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6108
   Biowin6 (MITI Non-Linear Model):   0.5788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0198
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 7.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  1.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2374 E-12 cm3/molecule-sec
      Half-Life =     1.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000478 (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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+006  hours   (6.797E+004 days)
    Half-Life from Model Lake :  1.78E+007  hours   (7.415E+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       0.0114          31.2         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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