ChemSpider 2D Image | 1,3-Oxazinane-2,6-dione | C4H5NO3

1,3-Oxazinane-2,6-dione

  • Molecular FormulaC4H5NO3
  • Average mass115.087 Da
  • Monoisotopic mass115.026939 Da
  • ChemSpider ID118624

More details:

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

[1,3]oxazinane-2,6-dione
1,3-Oxazinan-2,6-dion [German] [ACD/IUPAC Name]
1,3-Oxazinane-2,6-dione [ACD/IUPAC Name]
1,3-Oxazinane-2,6-dione [French] [ACD/IUPAC Name]
2H-1,3-Oxazine-2,6(3H)-dione, dihydro- [ACD/Index Name]
5638-70-0 [RN]
"1,3-OXAZINANE-2,6-DIONE"
[5638-70-0] [RN]
1,3]OXAZINANE-2,6-DIONE
1,3Oxazinane-2,6-dione
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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: 1.459
    Molar Refractivity: 23.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.52
    ACD/LogD (pH 5.5): -1.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.53
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.53
    Polar Surface Area: 55 Å2
    Polarizability: 9.4±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 86.5±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.224  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.11e+005
       log Kow used: -0.36 (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 :   7.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -6.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.137
      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)    :   0.4092
   Biowin6 (MITI Non-Linear Model):   0.4198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  27.5 Pa (0.206 mm Hg)
  Log Koa (Koawin est  ): 6.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-007 
       Octanol/air (Koa) model:  3.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-006 
       Mackay model           :  8.74E-006 
       Octanol/air (Koa) model:  2.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6723 E-12 cm3/molecule-sec
      Half-Life =     0.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.943
      Log Koc:  0.288 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.063E+004  hours   (3360 days)
    Half-Life from Model Lake : 8.797E+005  hours   (3.665E+004 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       0.171           22           1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 554 hr

    Click to predict properties on the Chemicalize site


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