ChemSpider 2D Image | Ethyl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate | C18H16O4

Ethyl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID592145

More details:

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

3-Benzofurancarboxylic acid, 5-methoxy-2-phenyl-, ethyl ester [ACD/Index Name]
5-Méthoxy-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-methoxy-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
101723-65-3 [RN]
AC1LE3RI
AGN-PC-0JUUD0
CHEMBL1521647
ethyl 5-methoxy-2-phenylbenzo[b]furan-3-carboxylate
ethyl 5-methoxy-2-phenylbenzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_001151 [DBID]
MLS000533944 [DBID]
SMR000141382 [DBID]
ZINC00044299 [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: 450.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.0±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2386.34
    ACD/KOC (pH 5.5): 9107.04
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2386.34
    ACD/KOC (pH 7.4): 9107.04
    Polar Surface Area: 49 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 250.0±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-007  (Modified Grain method)
    Subcooled liquid VP: 2.68E-006 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):  1.225
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.724E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0407
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4855
   Biowin6 (MITI Non-Linear Model):   0.3035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5075
 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):  0.000357 Pa (2.68E-006 mm Hg)
  Log Koa (Koawin est  ): 10.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0084 
       Octanol/air (Koa) model:  0.0151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  0.547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5698 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.412E+004
      Log Koc:  4.382 

 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 = 2.927 (BCF = 844.5)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.941E+004  hours   (2059 days)
    Half-Life from Model Lake : 5.391E+005  hours   (2.246E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.0945          6.33         1000       
   Water     11.3            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  13.7            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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