2D

3D

Save

Zoom

5H-oxazole

ChemSpider ID: 10675741
Molecular Formula: C₃H₄NO
Monoisotopic mass: Da
Systematic name

5H-oxazole
SMILES and InChIs

SMILES:

C1C=N[CH]O1 Copied

Std. InChI:

InChI=1S/C3H4NO/c1-2-5-3-4-1/h1,3H,2H2 Copied

Std. InChIKey:

DWKNFYFESADDPA-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-1.916	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.24	ACD/LogD (pH 7.4):	-1.92
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.02	ACD/KOC (pH 7.4):	2.13
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	21.59 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	41.784 °C	Enthalpy of Vaporization:	37.261 kJ/mol
Boiling Point:	151.781 °C at 760 mmHg	Vapour Pressure:	4.60599994659424 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-004  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:  -1.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3663
   Biowin2 (Non-Linear Model)     :   0.1931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0334  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5540
   Biowin6 (MITI Non-Linear Model):   0.6704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3783
 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  ): 1.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-010 
       Octanol/air (Koa) model:  2.45E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-008 
       Mackay model           :  3.07E-008 
       Octanol/air (Koa) model:  1.96E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4769 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.287 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:  0.0005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.848  hours
    Half-Life from Model Lake :      90.85  hours   (3.785 days)

 Removal In Wastewater Treatment:
    Total removal:              19.64  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               18.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.1            20.6         1000       
   Water     58.1            360          1000       
   Soil      29.7            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 137 hr