ChemSpider 2D Image | bisoxazolidine | C2H5NO2


  • Molecular FormulaC2H5NO2
  • Average mass75.067 Da
  • Monoisotopic mass75.032028 Da
  • ChemSpider ID14394937

More details:

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

1,2,3-Dioxazolidin [German] [ACD/IUPAC Name]
1,2,3-Dioxazolidine [ACD/Index Name] [ACD/IUPAC Name]
1,2,3-Dioxazolidine [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 29.0±23.0 °C at 760 mmHg
Vapour Pressure: 654.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.5±3.0 kJ/mol
Flash Point: -16.3±12.1 °C
Index of Refraction: 1.388
Molar Refractivity: 15.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.19
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.31
Polar Surface Area: 30 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 66.8±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.653e+005
       log Kow used: -0.35 (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:
       Aliphatic Amines
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.223E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -3.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.8747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5283
   Biowin6 (MITI Non-Linear Model):   0.6967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.43E+003 Pa (18.2 mm Hg)
  Log Koa (Koawin est  ): 3.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-009 
       Octanol/air (Koa) model:  4.94E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-008 
       Mackay model           :  9.89E-008 
       Octanol/air (Koa) model:  3.95E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5730 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.4
      Log Koc:  1.829 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.31  hours   (3.929 days)
    Half-Life from Model Lake :       1101  hours   (45.89 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.58            3.64         1000       
   Water     48.5            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 326 hr


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