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ChemSpider 2D Image | Ethyl 3-[5-(ethoxycarbonyl)-2-furyl]-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate | C21H20O8

Ethyl 3-[5-(ethoxycarbonyl)-2-furyl]-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID4536000

More details:






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

3-[5-(Éthoxycarbonyl)-2-furyl]-6-éthyl-7-hydroxy-4-oxo-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-2-carboxylic acid, 3-[5-(ethoxycarbonyl)-2-furanyl]-6-ethyl-7-hydroxy-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-[5-(ethoxycarbonyl)-2-furyl]-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-[5-(ethoxycarbonyl)-2-furyl]-6-ethyl-7-hydroxy-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
104150-69-8 [RN]
3-(5-Ethoxycarbonyl-furan-2-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid ethyl ester
ethyl 3-(5-(ethoxycarbonyl)furan-2-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate
ethyl 3-[5-(ethoxycarbonyl)furan-2-yl]-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

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

MLS000080947 [DBID]
SMR000047706 [DBID]
ZINC00630538 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 591.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 311.6±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 415.17
ACD/KOC (pH 5.5): 2572.23
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 95.18
ACD/KOC (pH 7.4): 589.70
Polar Surface Area: 112 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 299.8±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-011  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  9.708
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -13.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2145
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7541  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6629
   Biowin6 (MITI Non-Linear Model):   0.4445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3564
 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):  4.2E-007 Pa (3.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14 
       Octanol/air (Koa) model:  3.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0396 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3222
      Log Koc:  3.508 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.009E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.504  days   
  Kb Half-Life at pH 7:       2.177  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.234 (BCF = 17.14)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.77E+012  hours   (7.374E+010 days)
    Half-Life from Model Lake : 1.931E+013  hours   (8.044E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.94e-006       0.812        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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