ChemSpider 2D Image | 2,4-Oxazolidinedione | C3H3NO3

2,4-Oxazolidinedione

  • Molecular FormulaC3H3NO3
  • Average mass101.061 Da
  • Monoisotopic mass101.011292 Da
  • ChemSpider ID87905

More details:






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

2,4-Oxazolidinedione [ACD/Index Name]
1,3-Oxazolidin-2,4-dion [German] [ACD/IUPAC Name]
1,3-Oxazolidine-2,4-dione [ACD/IUPAC Name]
1,3-Oxazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-oxazolidenedione
2346-26-1 [RN]
Oxazolidine-2,4-dione
Oxazolidinedione [Wiki]
R22D15229R
[2346-26-1] [RN]
More...

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

CCRIS 4693 [DBID]
NSC 120350 [DBID]
NSC120350 [DBID]
ZINC01709820 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.466
    Molar Refractivity: 19.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.89
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.77
    ACD/LogD (pH 7.4): -1.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 7.6±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 68.8±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) =  -0.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  349.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  122.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000139 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):  4.511e+005
           log Kow used: -0.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.4347e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.78E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.363E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.69  (KowWin est)
      Log Kaw used:  -4.709  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.019
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6994
       Biowin2 (Non-Linear Model)     :   0.8283
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9758  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7019  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4312
       Biowin6 (MITI Non-Linear Model):   0.4612
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7161
     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):  0.0185 Pa (0.000139 mm Hg)
      Log Koa (Koawin est  ): 4.019
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000162 
           Octanol/air (Koa) model:  2.56E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00581 
           Mackay model           :  0.0128 
           Octanol/air (Koa) model:  2.05E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.8519 E-12 cm3/molecule-sec
          Half-Life =     2.204 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.454 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.432
          Log Koc:  0.536 
    
     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: -0.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1232  hours   (51.35 days)
        Half-Life from Model Lake : 1.353E+004  hours   (563.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  percent
        Total to Air:                0.03  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       3.18            52.9         1000       
       Water     44.7            360          1000       
       Soil      52              720          1000       
       Sediment  0.082           3.24e+003    0          
         Persistence Time: 393 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement