ChemSpider 2D Image | Ethyl 3-(1-benzofuran-2-yl)-3-oxopropanoate | C13H12O4

Ethyl 3-(1-benzofuran-2-yl)-3-oxopropanoate

  • Molecular FormulaC13H12O4
  • Average mass232.232 Da
  • Monoisotopic mass232.073563 Da
  • ChemSpider ID13534380

More details:






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

2-Benzofuranpropanoic acid, β-oxo-, ethyl ester [ACD/Index Name]
3-(1-Benzofuran-2-yl)-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(1-benzofuran-2-yl)-3-oxopropanoate [ACD/IUPAC Name]
ethyl 3-(benzo[b]furan-2-yl)-3-oxopropanoate
Ethyl-3-(1-benzofuran-2-yl)-3-oxopropanoat [German] [ACD/IUPAC Name]
[78917-44-9]
2-(2-benzofuranyl)-3-oxopropanoic acid ethyl ester
78917-44-9 [RN]
Ethyl 3-(2-Benzofuranyl)-3-oxopropionate
ethyl 3-(benzofuran-2-yl)-3-oxopropanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 329.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 153.3±20.9 °C
Index of Refraction: 1.564
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.11
ACD/KOC (pH 5.5): 416.93
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.71
ACD/KOC (pH 7.4): 411.71
Polar Surface Area: 57 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 190.9±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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):  576
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  730.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8180
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8037  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6230
   Biowin6 (MITI Non-Linear Model):   0.6411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1113
 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Koawin est  ): 8.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.000199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.0156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8812 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.2
      Log Koc:  2.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.003 (BCF = 1.006)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.954E+005  hours   (1.231E+004 days)
    Half-Life from Model Lake : 3.223E+006  hours   (1.343E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.054           7.15         1000       
   Water     23.4            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 676 hr




                    

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