ChemSpider 2D Image | Ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-2-furoate | C15H14O6

Ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-2-furoate

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID800950

More details:

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

2-Furancarboxylic acid, 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-, ethyl ester [ACD/Index Name]
5-[2-(2,4-Dihydroxyphényl)-2-oxoéthyl]-2-furoate d'éthyle [French] [ACD/IUPAC Name]
5-[2-(2,4-Dihydroxy-phenyl)-2-oxo-ethyl]-furan-2-carboxylic acid ethyl ester
Ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-2-furoate [ACD/IUPAC Name]
Ethyl-5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-2-furoat [German] [ACD/IUPAC Name]
2-FURANCARBOXYLIC ACID, 5-[2-(2,4-DIHYDROXYPHENYL)-2-OXOETHYL]-, ETHYLESTER
51129-65-8 [RN]
ethyl 5-(2-(2,4-dihydroxyphenyl)-2-oxoethyl)furan-2-carboxylate
ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate

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

MLS000551337 [DBID]
SMR000145263 [DBID]
ZINC00503731 [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: 502.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 257.8±26.8 °C
    Index of Refraction: 1.594
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 77.88
    ACD/KOC (pH 5.5): 779.87
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 23.47
    ACD/KOC (pH 7.4): 235.00
    Polar Surface Area: 97 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 215.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 7.52E-008 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):  292.2
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.497E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -11.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0767
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4737
   Biowin6 (MITI Non-Linear Model):   0.3379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1250
 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):  1E-005 Pa (7.52E-008 mm Hg)
  Log Koa (Koawin est  ): 14.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  29.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6422 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2443
      Log Koc:  3.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.895E-002  L/mol-sec
  Kb Half-Life at pH 8:      81.074  days   
  Kb Half-Life at pH 7:       2.220  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.498 (BCF = 3.145)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+010  hours   (4.513E+008 days)
    Half-Life from Model Lake : 1.182E+011  hours   (4.923E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.13e-005       1.27         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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