ChemSpider 2D Image | (Z)-4-(2-Methylbenzylidene)-2-phenyloxazol-5(4H)-one | C17H13NO2

(Z)-4-(2-Methylbenzylidene)-2-phenyloxazol-5(4H)-one

  • Molecular FormulaC17H13NO2
  • Average mass263.291 Da
  • Monoisotopic mass263.094635 Da
  • ChemSpider ID620231

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(2-Methylbenzyliden)-2-phenyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(2-Methylbenzylidene)-2-phenyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(2-Méthylbenzylidène)-2-phényl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
(Z)-4-(2-Methylbenzylidene)-2-phenyloxazol-5(4H)-one
4-(2-methylbenzylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
5(4H)-Oxazolone, 4-[(2-methylphenyl)methylene]-2-phenyl-, (4Z)- [ACD/Index Name]
53949-13-6 [RN]
(4Z)-4-(o-Tolylmethylene)-2-phenyl-oxazol-5-one
(4Z)-4-[(2-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
[53949-13-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-473/30685011 [DBID]
AIDS142012 [DBID]
AIDS-142012 [DBID]
BAS 00487573 [DBID]
NSC658696 [DBID]
ZINC00102656 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 396.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 174.0±25.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 78.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 216.50
    ACD/KOC (pH 5.5): 1634.29
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 216.51
    ACD/KOC (pH 7.4): 1634.31
    Polar Surface Area: 39 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 228.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  7.146
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.849E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -4.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9791
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3942
   Biowin6 (MITI Non-Linear Model):   0.2293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0780
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 8.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4664 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.673 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): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.104E+004
      Log Koc:  4.492 

 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 = 2.407 (BCF = 255.1)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2821  hours   (117.5 days)
    Half-Life from Model Lake : 3.091E+004  hours   (1288 days)

 Removal In Wastewater Treatment:
    Total removal:              31.46  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           5.45         1000       
   Water     16              900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  4.06            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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