ChemSpider 2D Image | 3-(4-Benzyloxy-3-ethoxy-benzylidene)-5-p-tolyl-3H-furan-2-one | C27H24O4

3-(4-Benzyloxy-3-ethoxy-benzylidene)-5-p-tolyl-3H-furan-2-one

  • Molecular FormulaC27H24O4
  • Average mass412.477 Da
  • Monoisotopic mass412.167450 Da
  • ChemSpider ID4875960

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-[4-(Benzyloxy)-3-ethoxybenzyliden]-5-(4-methylphenyl)-2(3H)-furanon [German] [ACD/IUPAC Name]
(3E)-3-[4-(Benzyloxy)-3-ethoxybenzylidene]-5-(4-methylphenyl)-2(3H)-furanone [ACD/IUPAC Name]
(3E)-3-[4-(Benzyloxy)-3-éthoxybenzylidène]-5-(4-méthylphényl)-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 3-[[3-ethoxy-4-(phenylmethoxy)phenyl]methylene]-5-(4-methylphenyl)-, (3E)- [ACD/Index Name]
3-(4-Benzyloxy-3-ethoxy-benzylidene)-5-p-tolyl-3H-furan-2-one
(3E)-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
(3E)-3-[4-(benzyloxy)-3-ethoxybenzylidene]-5-(4-methylphenyl)furan-2(3H)-one
(3E)-3-{[4-(BENZYLOXY)-3-ETHOXYPHENYL]METHYLIDENE}-5-(4-METHYLPHENYL)FURAN-2-ONE
332147-65-6 [RN]

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

ZINC04699122 [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: 632.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 272.6±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 122.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10751.77
    ACD/KOC (pH 5.5): 26749.91
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10751.77
    ACD/KOC (pH 7.4): 26749.91
    Polar Surface Area: 45 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 341.0±3.0 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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-012  (Modified Grain method)
    Subcooled liquid VP: 7.24E-010 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):  0.03652
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00024617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.890E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -7.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1719
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3658
   Biowin6 (MITI Non-Linear Model):   0.1033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1427
 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):  9.65E-008 Pa (7.24E-010 mm Hg)
  Log Koa (Koawin est  ): 13.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.1 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1255 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.167E+006
      Log Koc:  6.067 

 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 = 3.669 (BCF = 4670)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.663E+006  hours   (1.943E+005 days)
    Half-Life from Model Lake : 5.087E+007  hours   (2.12E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0048          0.211        1000       
   Water     5.96            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  52              8.1e+003     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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