ChemSpider 2D Image | Oxazolidine | C3H7NO

Oxazolidine

  • Molecular FormulaC3H7NO
  • Average mass73.094 Da
  • Monoisotopic mass73.052765 Da
  • ChemSpider ID467457

More details:






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

1,3-Oxazolidin [German] [ACD/IUPAC Name]
1,3-oxazolidine [ACD/IUPAC Name]
1,3-Oxazolidine [French] [ACD/IUPAC Name]
504-76-7 [RN]
Oxazolidin
Oxazolidine [ACD/Index Name] [Wiki]
Bioban CS-1246
UNII-13F52UF6MR

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

EPA Pesticide Chemical Code 128909 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 99.2±23.0 °C at 760 mmHg
Vapour Pressure: 38.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 18.8±12.1 °C
Index of Refraction: 1.410
Molar Refractivity: 18.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -3.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 75.8±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.50 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -4.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.4137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5886
   Biowin6 (MITI Non-Linear Model):   0.6755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3961
 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):  3.23E+003 Pa (24.2 mm Hg)
  Log Koa (Koawin est  ): 3.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-010 
       Octanol/air (Koa) model:  1.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-008 
       Mackay model           :  7.44E-008 
       Octanol/air (Koa) model:  8.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8530 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.755
      Log Koc:  0.440 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      293.6  hours   (12.23 days)
    Half-Life from Model Lake :       3275  hours   (136.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.326           2.12         1000       
   Water     48.5            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 333 hr




                    

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