ChemSpider 2D Image | oxazoline | C3H5NO

oxazoline

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID10609589

More details:






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

2,3-Dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
2,3-Dihydro-1,3-oxazole [ACD/IUPAC Name]
2,3-Dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
27341-52-2 [RN]
Oxazole, 2,3-dihydro- [ACD/Index Name]
oxazoline
4,5-Dihydrooxazole
504-77-8 [RN]
6569-13-7 [RN]
dihydrooxazole

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

Density: 1.0±0.1 g/cm3
Boiling Point: 136.9±20.0 °C at 760 mmHg
Vapour Pressure: 7.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 34.5±11.2 °C
Index of Refraction: 1.445
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.39
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.48
Polar Surface Area: 21 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 69.1±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.4  (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: -0.72 (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
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -3.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5202
   Biowin2 (Non-Linear Model)     :   0.4206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5675
   Biowin6 (MITI Non-Linear Model):   0.5928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4891
 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):  2.81E+003 Pa (21.1 mm Hg)
  Log Koa (Koawin est  ): 2.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-009 
       Octanol/air (Koa) model:  6.4E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-008 
       Mackay model           :  8.53E-008 
       Octanol/air (Koa) model:  5.12E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9029 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 6.19E-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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.44  hours   (1.185 days)
    Half-Life from Model Lake :      380.9  hours   (15.87 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           1.72         1000       
   Water     49.2            360          1000       
   Soil      50.4            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 302 hr




                    

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