ChemSpider 2D Image | 3-Methyloxazolidine-2,5-dione | C4H5NO3

3-Methyloxazolidine-2,5-dione

  • Molecular FormulaC4H5NO3
  • Average mass115.087 Da
  • Monoisotopic mass115.026939 Da
  • ChemSpider ID122221

More details:

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

2,5-Oxazolidinedione, 3-methyl- [ACD/Index Name]
3-Methyl-1,3-oxazolidin-2,5-dion [German] [ACD/IUPAC Name]
3-Methyl-1,3-oxazolidine-2,5-dione [ACD/IUPAC Name]
3-Méthyl-1,3-oxazolidine-2,5-dione [French] [ACD/IUPAC Name]
3-Methyloxazolidine-2,5-dione
5840-76-6 [RN]
30761-57-0 [RN]
3-Methyl-2,5-oxazolidinedione
3-Methyl-2,5-oxazolidine-dione
MFCD02684172
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 138.7±23.0 °C at 760 mmHg
Vapour Pressure: 6.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 37.7±22.6 °C
Index of Refraction: 1.484
Molar Refractivity: 24.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.78
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.78
Polar Surface Area: 47 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 83.8±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.265e+004
       log Kow used: 0.06 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.039
      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)    :   0.3899
   Biowin6 (MITI Non-Linear Model):   0.3680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6365
 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):  125 Pa (0.941 mm Hg)
  Log Koa (Koawin est  ): 5.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-008 
       Octanol/air (Koa) model:  2.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.64E-007 
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  2.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1098 E-12 cm3/molecule-sec
      Half-Life =     2.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.308
      Log Koc:  0.117 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2445  hours   (101.9 days)
    Half-Life from Model Lake : 2.676E+004  hours   (1115 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            50.2         1000       
   Water     43.3            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.08            3.24e+003    0          
     Persistence Time: 419 hr

Click to predict properties on the Chemicalize site


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