ChemSpider 2D Image | (4E)-4-{3,4-Bis[(2-methylbenzyl)oxy]benzylidene}-2-phenyl-1,3-oxazol-5(4H)-one | C32H27NO4

(4E)-4-{3,4-Bis[(2-methylbenzyl)oxy]benzylidene}-2-phenyl-1,3-oxazol-5(4H)-one

  • Molecular FormulaC32H27NO4
  • Average mass489.561 Da
  • Monoisotopic mass489.194000 Da
  • ChemSpider ID1378997

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-{3,4-Bis[(2-methylbenzyl)oxy]benzyliden}-2-phenyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4E)-4-{3,4-Bis[(2-methylbenzyl)oxy]benzylidene}-2-phenyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4E)-4-{3,4-Bis[(2-méthylbenzyl)oxy]benzylidène}-2-phényl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[[3,4-bis[(2-methylphenyl)methoxy]phenyl]methylene]-2-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-[[3,4-bis[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
4-({3,4-bis[(2-methylphenyl)methoxy]phenyl}methylene)-2-phenyl-1,3-oxazolin-5-one
4-[3,4-Bis-(2-methyl-benzyloxy)-benzylidene]-2-phenyl-4H-oxazol-5-one
581781-70-6 [RN]
PUOYBMNCCLTEOY-MTDXEUNCSA-N

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

AK-968/12096226 [DBID]
ZINC02082260 [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: 652.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 227.9±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 145.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.94
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41782.65
    ACD/KOC (pH 5.5): 70678.99
    ACD/LogD (pH 7.4): 6.38
    ACD/BCF (pH 7.4): 41783.20
    ACD/KOC (pH 7.4): 70679.93
    Polar Surface Area: 57 Å2
    Polarizability: 57.5±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 424.2±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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-015  (Modified Grain method)
    Subcooled liquid VP: 2.92E-012 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):  0.0002483
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2463e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -9.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1899
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0136  (months      )
   Biowin4 (Primary Survey Model) :   3.3924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0991
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7765
 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):  3.89E-010 Pa (2.92E-012 mm Hg)
  Log Koa (Koawin est  ): 17.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+003 
       Octanol/air (Koa) model:  3.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1026 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.002 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.295E+007
      Log Koc:  7.633 

 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 = 3.930 (BCF = 8507)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+008  hours   (6.373E+006 days)
    Half-Life from Model Lake : 1.669E+009  hours   (6.952E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0259          3.07         1000       
   Water     1.4             1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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