ChemSpider 2D Image | Ethyl 2-(4-methoxyphenyl)-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate | C23H24O5

Ethyl 2-(4-methoxyphenyl)-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID1180737

More details:

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

2-(4-Méthoxyphényl)-5-[(3-méthyl-2-butén-1-yl)oxy]-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-(4-methoxyphenyl)-5-[(3-methyl-2-buten-1-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl 2-(4-methoxyphenyl)-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
ethyl 2-(4-methoxyphenyl)-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
Ethyl-2-(4-methoxyphenyl)-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-(4-Methoxy-phenyl)-5-(3-methyl-but-2-enyloxy)-benzofuran-3-carboxylic acid ethyl ester
384365-31-5 [RN]
ethyl 2-(4-methoxyphenyl)-5-((3-methylbut-2-en-1-yl)oxy)benzofuran-3-carboxylate
ethyl 2-(4-methoxyphenyl)-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
ethyl 2-(4-methoxyphenyl)-5-(3-methylbut-2-enyloxy)benzo[b]furan-3-carboxylate
More...

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

EU-0080423 [DBID]
ZINC01318598 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 530.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.40
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 10026.88
    ACD/KOC (pH 5.5): 25446.26
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 10026.88
    ACD/KOC (pH 7.4): 25446.26
    Polar Surface Area: 58 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 333.5±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-010  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  0.009404
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.604E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -6.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0044
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4787
   Biowin6 (MITI Non-Linear Model):   0.1737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3561
 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):  6.32E-006 Pa (4.74E-008 mm Hg)
  Log Koa (Koawin est  ): 13.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  6.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4143 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+005
      Log Koc:  5.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.379 (BCF = 2.395e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+005  hours   (1.223E+004 days)
    Half-Life from Model Lake : 3.203E+006  hours   (1.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.00743         0.47         1000       
   Water     2.5             900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement