ChemSpider 2D Image | Ethyl 5-hydroxy-2-(phenoxymethyl)-1-benzofuran-3-carboxylate | C18H16O5

Ethyl 5-hydroxy-2-(phenoxymethyl)-1-benzofuran-3-carboxylate

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID681982

More details:






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

3-Benzofurancarboxylic acid, 5-hydroxy-2-(phenoxymethyl)-, ethyl ester [ACD/Index Name]
5-Hydroxy-2-(phénoxyméthyl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-hydroxy-2-(phenoxymethyl)-3-benzofurancarboxylic acid ethyl ester
5-Hydroxy-2-phenoxymethyl-benzofuran-3-carboxylic acid ethyl ester
Ethyl 5-hydroxy-2-(phenoxymethyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-hydroxy-2-(phenoxymethyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
171506-87-9 [RN]
5-hydroxy-2-(phenoxymethyl)benzofuran-3-carboxylic acid ethyl ester
AC1LFLP6
BBL001921
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12869919 [DBID]
BAS 01041755 [DBID]
MLS000109888 [DBID]
SMR000105822 [DBID]
ZINC00272993 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 492.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 251.6±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 971.49
ACD/KOC (pH 5.5): 4784.44
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 872.63
ACD/KOC (pH 7.4): 4297.54
Polar Surface Area: 69 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 243.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  10.78
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1488
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4460
   Biowin6 (MITI Non-Linear Model):   0.2793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6605
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  39.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1771 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.16E+004
      Log Koc:  4.619 

 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 = 2.514 (BCF = 326.3)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.64E+008  hours   (1.933E+007 days)
    Half-Life from Model Lake : 5.062E+009  hours   (2.109E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000137        2.88         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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