ChemSpider 2D Image | 5-Methyl-2,4-oxazolidinedione | C4H5NO3

5-Methyl-2,4-oxazolidinedione

  • Molecular FormulaC4H5NO3
  • Average mass115.087 Da
  • Monoisotopic mass115.026939 Da
  • ChemSpider ID8436552

More details:

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

2,4-Oxazolidinedione, 5-methyl- [ACD/Index Name]
27770-23-6 [RN]
3-Methyl-2,5-oxazolidine-dione
5-Methyl-1,3-oxazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-Methyl-1,3-oxazolidine-2,4-dione [ACD/IUPAC Name]
5-Méthyl-1,3-oxazolidine-2,4-dione [French] [ACD/IUPAC Name]
5-Methyl-2,4-oxazolidinedione
5-Methyloxazolidine-2,4-dione
99SD57S5YU
MFCD06659762 [MDL number]

    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: 1.448
    Molar Refractivity: 23.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.40
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.54
    ACD/LogD (pH 7.4): -1.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.03
    Polar Surface Area: 55 Å2
    Polarizability: 9.4±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 88.8±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-006  (Modified Grain method)
    Subcooled liquid VP: 8.83E-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):  1.786e+005
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8735e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.038E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -4.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6928
   Biowin2 (Non-Linear Model)     :   0.7981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3826
   Biowin6 (MITI Non-Linear Model):   0.2876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7960
 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):  0.0118 Pa (8.83E-005 mm Hg)
  Log Koa (Koawin est  ): 4.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  5.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00912 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  4.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7002 E-12 cm3/molecule-sec
      Half-Life =     1.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.674
      Log Koc:  0.754 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      990.2  hours   (41.26 days)
    Half-Life from Model Lake : 1.089E+004  hours   (453.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            33.3         1000       
   Water     45.6            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 374 hr

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