ChemSpider 2D Image | (3E)-5-Butyl-3-{[5-(2-methoxyphenyl)-2-furyl]methylene}-2(3H)-furanone | C20H20O4

(3E)-5-Butyl-3-{[5-(2-methoxyphenyl)-2-furyl]methylene}-2(3H)-furanone

  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID1385784

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-5-Butyl-3-{[5-(2-methoxyphenyl)-2-furyl]methylen}-2(3H)-furanon [German] [ACD/IUPAC Name]
(3E)-5-Butyl-3-{[5-(2-methoxyphenyl)-2-furyl]methylene}-2(3H)-furanone [ACD/IUPAC Name]
(3E)-5-Butyl-3-{[5-(2-méthoxyphényl)-2-furyl]méthylène}-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 5-butyl-3-[[5-(2-methoxyphenyl)-2-furanyl]methylene]-, (3E)- [ACD/Index Name]
(3E)-5-butyl-3-[[5-(2-methoxyphenyl)furan-2-yl]methylidene]furan-2-one
(3E)-5-BUTYL-3-{[5-(2-METHOXYPHENYL)FURAN-2-YL]METHYLIDENE}FURAN-2-ONE
397301-04-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 479.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.6±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2371.10
    ACD/KOC (pH 5.5): 9065.36
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2371.10
    ACD/KOC (pH 7.4): 9065.36
    Polar Surface Area: 49 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 278.0±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.7679
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -5.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0076
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4968
   Biowin6 (MITI Non-Linear Model):   0.2759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0674
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 9.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.2177 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.875E+004
      Log Koc:  4.896 

 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 = 2.961 (BCF = 913.9)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4607  hours   (191.9 days)
    Half-Life from Model Lake :  5.04E+004  hours   (2100 days)

 Removal In Wastewater Treatment:
    Total removal:              68.24  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0298          0.335        1000       
   Water     20.4            360          1000       
   Soil      66              720          1000       
   Sediment  13.6            3.24e+003    0          
     Persistence Time: 531 hr

    Click to predict properties on the Chemicalize site


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