ChemSpider 2D Image | Butyl 4-{5-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-2-furyl}benzoate | C25H24O5

Butyl 4-{5-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-2-furyl}benzoate

  • Molecular FormulaC25H24O5
  • Average mass404.455 Da
  • Monoisotopic mass404.162384 Da
  • ChemSpider ID4815931

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{5-[(1E)-3-(4-Méthoxyphényl)-3-oxo-1-propén-1-yl]-2-furyl}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-2-furanyl]-, butyl ester [ACD/Index Name]
Butyl 4-{5-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-2-furyl}benzoate [ACD/IUPAC Name]
Butyl 4-{5-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-2-furyl}benzoate
Butyl-4-{5-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-2-furyl}benzoat [German] [ACD/IUPAC Name]
(E)-butyl 4-(5-(3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl)furan-2-yl)benzoate
4-{5-[3-(4-Methoxy-phenyl)-3-oxo-propenyl]-furan-2-yl}-benzoic acid butyl ester
496020-99-6 [RN]
butyl 4-[5-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
butyl 4-{5-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]furan-2-yl}benzoate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.0±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.05
    ACD/LogD (pH 5.5): 5.56
    ACD/BCF (pH 5.5): 9836.97
    ACD/KOC (pH 5.5): 25100.34
    ACD/LogD (pH 7.4): 5.56
    ACD/BCF (pH 7.4): 9836.97
    ACD/KOC (pH 7.4): 25100.34
    Polar Surface Area: 66 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 349.3±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-011  (Modified Grain method)
    Subcooled liquid VP: 9.81E-009 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):  0.01514
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034724 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9763
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4092
   Biowin6 (MITI Non-Linear Model):   0.1232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7062
 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):  1.31E-006 Pa (9.81E-009 mm Hg)
  Log Koa (Koawin est  ): 15.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9825 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 114.6425 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.146 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.120 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+005
      Log Koc:  5.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.053E-002  L/mol-sec
  Kb Half-Life at pH 8:     262.774  days   
  Kb Half-Life at pH 7:       7.194  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.219 (BCF = 1656)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.452E+007  hours   (3.105E+006 days)
    Half-Life from Model Lake :  8.13E+008  hours   (3.387E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00648         2.11         1000       
   Water     2.88            900          1000       
   Soil      43.9            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement