ChemSpider 2D Image | Ethyl 2,3-dihydro-1-benzofuran-2-carboxylate | C11H12O3

Ethyl 2,3-dihydro-1-benzofuran-2-carboxylate

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID2284361

More details:

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

2,3-Dihydro-1-benzofurane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Benzofurancarboxylic acid, 2,3-dihydro-, ethyl ester [ACD/Index Name]
43119-53-5 [RN]
Ethyl 2,3-dihydro-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Ethyl-2,3-dihydro-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
dihydrobenzofuran
ethyl 2,3-dihydrobenzofuran-2-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 276.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 110.8±16.1 °C
Index of Refraction: 1.536
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.20
ACD/KOC (pH 5.5): 330.37
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.20
ACD/KOC (pH 7.4): 330.37
Polar Surface Area: 36 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 163.7±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00345  (Modified Grain method)
    Subcooled liquid VP: 0.00683 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):  374.7
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -3.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0168
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7187
   Biowin6 (MITI Non-Linear Model):   0.8055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6683
 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):  0.911 Pa (0.00683 mm Hg)
  Log Koa (Koawin est  ): 6.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-006 
       Octanol/air (Koa) model:  5.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000119 
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  4.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4835 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.8
      Log Koc:  2.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.200 (BCF = 15.83)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.3  hours   (9.806 days)
    Half-Life from Model Lake :       2684  hours   (111.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.807           8.15         1000       
   Water     27.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 443 hr

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