ChemSpider 2D Image | 3-(Ethoxycarbonyl)phenyl 2-furoate | C14H12O5

3-(Ethoxycarbonyl)phenyl 2-furoate

  • Molecular FormulaC14H12O5
  • Average mass260.242 Da
  • Monoisotopic mass260.068481 Da
  • ChemSpider ID12580571

More details:

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

2-Furancarboxylic acid, 3-(ethoxycarbonyl)phenyl ester [ACD/Index Name]
2-Furoate de 3-(éthoxycarbonyl)phényle [French] [ACD/IUPAC Name]
3-(Ethoxycarbonyl)phenyl 2-furoate [ACD/IUPAC Name]
3-(Ethoxycarbonyl)phenyl-2-furoat [German] [ACD/IUPAC Name]
(3-ethoxycarbonylphenyl) furan-2-carboxylate
3-(ethoxycarbonyl)phenyl furan-2-carboxylate
914453-16-0 [RN]
AGN-PC-01BVM1
AKOS000502410
ARONIS013550
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 383.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.7±22.3 °C
    Index of Refraction: 1.547
    Molar Refractivity: 66.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.57
    ACD/KOC (pH 5.5): 1049.24
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.57
    ACD/KOC (pH 7.4): 1049.24
    Polar Surface Area: 66 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 210.0±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000298  (Modified Grain method)
    Subcooled liquid VP: 0.000353 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):  154
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.626E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -5.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9720
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7327
   Biowin6 (MITI Non-Linear Model):   0.7676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4582
 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):  0.0471 Pa (0.000353 mm Hg)
  Log Koa (Koawin est  ): 7.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-005 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0441 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  792.3
      Log Koc:  2.899 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.139E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.555  days   
  Kb Half-Life at pH 7:      25.552  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.220 (BCF = 16.59)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8588  hours   (357.8 days)
    Half-Life from Model Lake : 9.382E+004  hours   (3909 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.487           6.57         1000       
   Water     25.3            360          1000       
   Soil      74              720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 496 hr

    Click to predict properties on the Chemicalize site


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