ChemSpider 2D Image | 2-Ethoxy-4-formylphenyl 2-furoate | C14H12O5

2-Ethoxy-4-formylphenyl 2-furoate

  • Molecular FormulaC14H12O5
  • Average mass260.242 Da
  • Monoisotopic mass260.068481 Da
  • ChemSpider ID585309

More details:

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

2-Ethoxy-4-formylphenyl 2-furoate [ACD/IUPAC Name]
2-ethoxy-4-formylphenyl furan-2-carboxylate
2-Ethoxy-4-formylphenyl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 2-ethoxy-4-formylphenyl ester [ACD/Index Name]
2-Furoate de 2-éthoxy-4-formylphényle [French] [ACD/IUPAC Name]
342592-57-8 [RN]
(2-ethoxy-4-formylphenyl) furan-2-carboxylate
2-ethoxy-4-formylphenyl2-furoate
Furan-2-carboxylic acid 2-ethoxy-4-formyl-phenyl ester
VS-04945

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

MFCD00744693 [DBID]
ZINC00033990 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 450.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.4±27.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.86
    ACD/KOC (pH 5.5): 764.16
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.86
    ACD/KOC (pH 7.4): 764.16
    Polar Surface Area: 66 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 207.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-006  (Modified Grain method)
    Subcooled liquid VP: 5.95E-005 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):  165.7
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  355.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -6.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2144
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9874
   Biowin6 (MITI Non-Linear Model):   0.9367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6824
 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):  0.00793 Pa (5.95E-005 mm Hg)
  Log Koa (Koawin est  ): 9.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.00069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0294 
       Octanol/air (Koa) model:  0.0523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9824 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.6
      Log Koc:  2.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.794E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.114  days   
  Kb Half-Life at pH 7:      21.144  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.191 (BCF = 15.53)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.763E+005  hours   (1.568E+004 days)
    Half-Life from Model Lake : 4.105E+006  hours   (1.711E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.019           3.78         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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