ChemSpider 2D Image | oxazoline | C3H5NO

oxazoline

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID61465

More details:






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

2-oxazoline
4,5-Dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
4,5-Dihydro-1,3-oxazole [ACD/IUPAC Name]
4,5-Dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
Oxazole, 4,5-dihydro- [ACD/Index Name]
oxazoline
trans-oxazoline
噁唑啉 [Chinese]
恶唑啉 [Chinese]
1,3-oxazoline
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 73.8±23.0 °C at 760 mmHg
Vapour Pressure: 122.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2±3.0 kJ/mol
Flash Point: 5.2±15.1 °C
Index of Refraction: 1.494
Molar Refractivity: 18.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.91
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.32
Polar Surface Area: 22 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 62.7±7.0 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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  61.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.266e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5324e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.865E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -2.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0421  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5526
   Biowin6 (MITI Non-Linear Model):   0.6937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 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):  7.83E+003 Pa (58.7 mm Hg)
  Log Koa (Koawin est  ): 3.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-010 
       Octanol/air (Koa) model:  4.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-008 
       Mackay model           :  3.07E-008 
       Octanol/air (Koa) model:  3.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1509 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.881
      Log Koc:  0.689 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       20.6  hours
    Half-Life from Model Lake :      295.5  hours   (12.31 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.95            18.1         1000       
   Water     47.4            360          1000       
   Soil      49.6            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 304 hr




                    

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