ChemSpider 2D Image | Ethyl 2,3-dihydro-5-benzofuranpropanoate | C13H16O3

Ethyl 2,3-dihydro-5-benzofuranpropanoate

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID9228336

More details:

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

196597-66-7 [RN]
3-(2,3-Dihydro-1-benzofuran-5-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
5-Benzofuranpropanoic acid, 2,3-dihydro-, ethyl ester [ACD/Index Name]
Ethyl 2,3-dihydro-5-benzofuranpropanoate
Ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)propanoate [ACD/IUPAC Name]
Ethyl 3-(2,3-Dihydrobenzofuran-5-yl)propanoate
Ethyl-3-(2,3-dihydro-1-benzofur-5-yl)propanoat
Ethyl-3-(2,3-dihydro-1-benzofuran-5-yl)propanoat [German] [ACD/IUPAC Name]
[196597-66-7] [RN]
2,3-Dihydro-5-benzofuranpropanoic acid ethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 320.8±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 131.7±13.9 °C
    Index of Refraction: 1.533
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.31
    ACD/KOC (pH 5.5): 887.82
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 92.31
    ACD/KOC (pH 7.4): 887.82
    Polar Surface Area: 36 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 195.4±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000282  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  30.13
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-007  atm-m3/mole
   Group Method:   4.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.713E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -4.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0581
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6280
   Biowin6 (MITI Non-Linear Model):   0.7617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5085
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 8.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  3.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6621 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  652.6
      Log Koc:  2.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.056 (BCF = 113.7)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1782  hours   (74.26 days)
    Half-Life from Model Lake : 1.957E+004  hours   (815.2 days)

 Removal In Wastewater Treatment:
    Total removal:              15.00  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.239           6.16         1000       
   Water     17.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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