ChemSpider 2D Image | (4E)-4-(4-Isopropylbenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one | C22H23NO5

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

  • Molecular FormulaC22H23NO5
  • Average mass381.422 Da
  • Monoisotopic mass381.157623 Da
  • ChemSpider ID892945

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(4-Isopropylbenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one
5(4H)-oxazolone, 4-[[4-(1-methylethyl)phenyl]methylene]-2-(3,4,5-trimethoxyphenyl)-, (4E)-
(4E)-4-[(4-propan-2-ylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
379247-45-7 [RN]
4-(4-Isopropylbenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
4-{[4-(methylethyl)phenyl]methylene}-2-(3,4,5-trimethoxyphenyl)-1,3-oxazolin-5-one
WZZVXZVXKSRJLK-LICLKQGHSA-N

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

AF-399/15539236 [DBID]
ZINC00710401 [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: 502.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 190.3±27.3 °C
    Index of Refraction: 1.559
    Molar Refractivity: 104.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 289.71
    ACD/KOC (pH 5.5): 2013.16
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 289.72
    ACD/KOC (pH 7.4): 2013.20
    Polar Surface Area: 66 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 37.6±7.0 dyne/cm
    Molar Volume: 324.7±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-008 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):  0.6261
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -8.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1905
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2473  (months      )
   Biowin4 (Primary Survey Model) :   3.6892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5546
   Biowin6 (MITI Non-Linear Model):   0.2763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4167
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 12.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0124 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.532E+005
      Log Koc:  5.185 

 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 = 2.730 (BCF = 536.8)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.296E+006  hours   (3.874E+005 days)
    Half-Life from Model Lake : 1.014E+008  hours   (4.226E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0177          1.06         1000       
   Water     10.5            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  9.25            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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