ChemSpider 2D Image | (S)-Benzyl 2-(2,5-dioxooxazolidin-4-yl)acetate | C12H11NO5

(S)-Benzyl 2-(2,5-dioxooxazolidin-4-yl)acetate

  • Molecular FormulaC12H11NO5
  • Average mass249.219 Da
  • Monoisotopic mass249.063721 Da
  • ChemSpider ID9911490

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-Benzyl 2-(2,5-dioxooxazolidin-4-yl)acetate
[(4S)-2,5-Dioxo-1,3-oxazolidin-4-yl]acétate de benzyle [French] [ACD/IUPAC Name]
13590-42-6 [RN]
237-026-9 [EINECS]
4-Oxazolidineacetic acid, 2,5-dioxo-, phenylmethyl ester, (4S)- [ACD/Index Name]
Benzyl [(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate [ACD/IUPAC Name]
Benzyl-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetat [German] [ACD/IUPAC Name]
(S)-2,5-Dioxo-4-oxazolidineacetic acid phenylmethyl ester
4-Oxazolidineacetic acid, 2,5-dioxo-, phenylmethyl ester, (S)-
4-Oxazolidineaceticacid, 2,5-dioxo-, phenylmethyl ester, (4S)-
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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: 1.546
    Molar Refractivity: 59.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 3.09
    ACD/KOC (pH 5.5): 77.96
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.88
    ACD/KOC (pH 7.4): 72.85
    Polar Surface Area: 82 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 187.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-006  (Modified Grain method)
    Subcooled liquid VP: 3.74E-005 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):  1790
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.284E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9312
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3617
   Biowin6 (MITI Non-Linear Model):   0.1905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8071
 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):  0.00499 Pa (3.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.0042 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9463 E-12 cm3/molecule-sec
      Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.62
      Log Koc:  1.564 

 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 = 0.315 (BCF = 2.064)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.091E+007  hours   (1.288E+006 days)
    Half-Life from Model Lake : 3.372E+008  hours   (1.405E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000659        19.8         1000       
   Water     31.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 634 hr

    Click to predict properties on the Chemicalize site


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