ChemSpider 2D Image | 4-Benzylidene-2-methyl-5(4H)-oxazolone | C11H9NO2


  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID1267663
  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Benzyliden-2-methyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4E)-4-Benzylidene-2-methyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4E)-4-Benzylidène-2-méthyl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 2-methyl-4-(phenylmethylene)- [ACD/Index Name]
5(4H)-Oxazolone, 2-methyl-4-(phenylmethylene)-, (4E)- [ACD/Index Name]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-16148]
    • Safety:

      20/21/22 Novochemy [NC-16148]
      20/21/36/37/39 Novochemy [NC-16148]
      GHS07; GHS09 Novochemy [NC-16148]
      H332; H403 Novochemy [NC-16148]
      P332+P313; P305+P351+P338 Novochemy [NC-16148]
      R52/53 Novochemy [NC-16148]
      Warning Novochemy [NC-16148]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 292.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 136.6±22.6 °C
Index of Refraction: 1.579
Molar Refractivity: 53.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.49
ACD/KOC (pH 5.5): 323.15
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.50
ACD/KOC (pH 7.4): 323.20
Polar Surface Area: 39 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 160.2±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  584
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -3.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5466
   Biowin6 (MITI Non-Linear Model):   0.5539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5959
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 5.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  2.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  1.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2494 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805
      Log Koc:  2.906 

 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 = 1.048 (BCF = 11.18)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      161.3  hours   (6.72 days)
    Half-Life from Model Lake :       1874  hours   (78.09 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.686           6.44         1000       
   Water     29              360          1000       
   Soil      70.2            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 429 hr


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