ChemSpider 2D Image | 2-Phenyloxazolin-5-one | C9H7NO2

2-Phenyloxazolin-5-one

  • Molecular FormulaC9H7NO2
  • Average mass161.157 Da
  • Monoisotopic mass161.047684 Da
  • ChemSpider ID58583

More details:






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

2-Oxazolin-5-one, 2-phenyl-
2-Phenyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
2-Phenyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
2-Phényl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
2-phenyloxazol-5(4H)-one
2-Phenyloxazolin-5-one
5(4H)-Oxazolone, 2-phenyl- [ACD/Index Name]
[1199-01-5]
1199-01-5 [RN]
214-840-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:60296 [DBID]
NCIOpen2_000906 [DBID]
NSC 79500 [DBID]
NSC79500 [DBID]
ZINC00270553 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L00194
    • Chemical Class:

      A 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (Ph Ox). ChEBI CHEBI:60296

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

Density: 1.3±0.1 g/cm3
Boiling Point: 248.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 117.8±17.1 °C
Index of Refraction: 1.602
Molar Refractivity: 44.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 82.62
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.35
ACD/KOC (pH 7.4): 82.71
Polar Surface Area: 39 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 128.8±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000256  (Modified Grain method)
    Subcooled liquid VP: 0.000895 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3927
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -3.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9731
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8491  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6372
   Biowin6 (MITI Non-Linear Model):   0.7607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6290
 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):  0.119 Pa (0.000895 mm Hg)
  Log Koa (Koawin est  ): 5.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  2.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000907 
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  2.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4811 E-12 cm3/molecule-sec
      Half-Life =     2.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.5
      Log Koc:  2.431 

 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 = 0.414 (BCF = 2.596)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      121.6  hours   (5.065 days)
    Half-Life from Model Lake :       1433  hours   (59.69 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.16            57.3         1000       
   Water     38              360          1000       
   Soil      57.8            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 386 hr




                    

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