ChemSpider 2D Image | Ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-2-furoate | C15H14O7

Ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-2-furoate

  • Molecular FormulaC15H14O7
  • Average mass306.267 Da
  • Monoisotopic mass306.073944 Da
  • ChemSpider ID746922

More details:

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

2-Furancarboxylic acid, 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-, ethyl ester [ACD/Index Name]
5-[2-Oxo-2-(2,4,6-trihydroxyphényl)éthyl]-2-furoate d'éthyle [French] [ACD/IUPAC Name]
51129-67-0 [RN]
Ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-2-furancarboxylate
Ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-2-furoate [ACD/IUPAC Name]
Ethyl-5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-2-furoat [German] [ACD/IUPAC Name]
2-FURANCARBOXYLIC ACID, 5-[2-OXO-2-(2,4,6-TRIHYDROXYPHENYL)ETHYL]-, ETHYLESTER
ethyl 5-(2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl)furan-2-carboxylate
ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]furan-2-carboxylate

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

EU-0069824 [DBID]
ZINC00407264 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 519.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 267.9±26.8 °C
    Index of Refraction: 1.619
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 73.61
    ACD/KOC (pH 5.5): 738.65
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 8.89
    ACD/KOC (pH 7.4): 89.24
    Polar Surface Area: 117 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 214.1±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 7.51E-009 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):  131.5
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1848
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4821
   Biowin6 (MITI Non-Linear Model):   0.3173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3011
 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-006 Pa (7.51E-009 mm Hg)
  Log Koa (Koawin est  ): 15.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3 
       Octanol/air (Koa) model:  433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7822 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4038
      Log Koc:  3.606 

 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 = 0.726 (BCF = 5.323)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.468E+010  hours   (3.528E+009 days)
    Half-Life from Model Lake : 9.238E+011  hours   (3.849E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.44e-005       1.27         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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