ChemSpider 2D Image | Ethyl 5-acetoxy-2-phenyl-1-benzofuran-3-carboxylate | C19H16O5

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

  • Molecular FormulaC19H16O5
  • Average mass324.327 Da
  • Monoisotopic mass324.099762 Da
  • ChemSpider ID592826

More details:






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

3-Benzofurancarboxylic acid, 5-(acetyloxy)-2-phenyl-, ethyl ester [ACD/Index Name]
5-Acétoxy-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Acetoxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-(acetyloxy)-2-phenylbenzo[b]furan-3-carboxylate
Ethyl 5-acetoxy-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-acetoxy-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-(ethoxycarbonyl)-2-phenylbenzo[b]furan-5-yl acetate
300826-20-4 [RN]
C19H16O5
ethyl 5-(acetyloxy)-2-phenyl-1-benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000595271 [DBID]
SMR000149794 [DBID]
ZINC00045218 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.0±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2999.07
ACD/KOC (pH 5.5): 10725.63
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2999.07
ACD/KOC (pH 7.4): 10725.63
Polar Surface Area: 66 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 263.7±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  2.173
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -6.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0696
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5507
   Biowin6 (MITI Non-Linear Model):   0.3739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5014
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.0245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8669 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.485E+004
      Log Koc:  4.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.344E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.970  days   
  Kb Half-Life at pH 7:      59.704  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.554 (BCF = 358)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+005  hours   (1.059E+004 days)
    Half-Life from Model Lake : 2.772E+006  hours   (1.155E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0992          17.3         1000       
   Water     15.9            360          1000       
   Soil      80.7            720          1000       
   Sediment  3.35            3.24e+003    0          
     Persistence Time: 770 hr




                    

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