ChemSpider 2D Image | Ethyl 5-(6-ethyl-4-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-furoate | C19H18O7

Ethyl 5-(6-ethyl-4-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-furoate

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID10857011

More details:

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

2-Furancarboxylic acid, 5-(6-ethyl-4-hydroxy-7-methoxy-2-oxo-2H-1-benzopyran-3-yl)-, ethyl ester [ACD/Index Name]
5-(6-Éthyl-4-hydroxy-7-méthoxy-2-oxo-2H-chromén-3-yl)-2-furoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(6-ethyl-4-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-furoate [ACD/IUPAC Name]
Ethyl-5-(6-ethyl-4-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-furoat [German] [ACD/IUPAC Name]
95089-01-3 [RN]
ethyl 5-(6-ethyl-4-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)furan-2-carboxylate
ethyl 5-(6-ethyl-4-hydroxy-7-methoxy-2-oxochromen-3-yl)furan-2-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 564.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 295.0±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 35.98
    ACD/KOC (pH 5.5): 229.01
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.95
    Polar Surface Area: 95 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 268.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-013  (Modified Grain method)
    Subcooled liquid VP: 4.56E-011 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):  16.39
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9695 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2706
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7177
   Biowin6 (MITI Non-Linear Model):   0.5606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7743
 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):  6.08E-009 Pa (4.56E-011 mm Hg)
  Log Koa (Koawin est  ): 14.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  493 
       Octanol/air (Koa) model:  82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9440 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306.5
      Log Koc:  2.486 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.578 (BCF = 37.88)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+010  hours   (6.913E+008 days)
    Half-Life from Model Lake :  1.81E+011  hours   (7.542E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0104          0.815        1000       
   Water     14.8            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.309           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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