ChemSpider 2D Image | (4E)-4-(4-Isopropylbenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one | C19H17NO2

(4E)-4-(4-Isopropylbenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one

  • Molecular FormulaC19H17NO2
  • Average mass291.344 Da
  • Monoisotopic mass291.125916 Da
  • ChemSpider ID604984

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(4-Isopropylbenzyliden)-3-phenyl-1,2-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4E)-4-(4-Isopropylbenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one [ACD/IUPAC Name]
(4E)-4-(4-Isopropylbenzylidène)-3-phényl-1,2-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Isoxazolone, 4-[[4-(1-methylethyl)phenyl]methylene]-3-phenyl-, (4E)- [ACD/Index Name]
(4E)-3-phenyl-4-[(4-propan-2-ylphenyl)methylidene]-1,2-oxazol-5-one
(4E)-3-phenyl-4-[4-(propan-2-yl)benzylidene]-1,2-oxazol-5(4H)-one
1351367-21-9 [RN]
4-(4-Isopropyl-benzylidene)-3-phenyl-4H-isoxazol-5-one

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

ZINC00067645 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 417.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 171.2±25.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 87.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2538.00
    ACD/KOC (pH 5.5): 9517.67
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2538.00
    ACD/KOC (pH 7.4): 9517.67
    Polar Surface Area: 39 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 40.0±7.0 dyne/cm
    Molar Volume: 259.7±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-008  (Modified Grain method)
    Subcooled liquid VP: 7.6E-007 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):  0.5211
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -4.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7916
   Biowin2 (Non-Linear Model)     :   0.7769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0834
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  0.000101 Pa (7.6E-007 mm Hg)
  Log Koa (Koawin est  ): 9.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3344 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.105 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): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+005
      Log Koc:  5.085 

 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 = 3.287 (BCF = 1938)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1799  hours   (74.96 days)
    Half-Life from Model Lake : 1.977E+004  hours   (823.8 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           4.21         1000       
   Water     9.68            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  32.5            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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