ChemSpider 2D Image | Ethyl 5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate | C21H16O6

Ethyl 5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate

  • Molecular FormulaC21H16O6
  • Average mass364.348 Da
  • Monoisotopic mass364.094696 Da
  • ChemSpider ID4567738

More details:






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

2-Benzofurancarboxylic acid, 5-(7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-3-yl)-, ethyl ester [ACD/Index Name]
5-(7-Hydroxy-2-méthyl-4-oxo-4H-chromén-3-yl)-1-benzofurane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Ethyl-5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
39258-70-3 [RN]
AC1NUAOX
AGN-PC-0LQRQL
c21h16o6
ethyl 5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)benzofuran-2-carboxylate
ethyl 5-(7-hydroxy-2-methyl-4-oxochromen-3-yl)-1-benzofuran-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_000432 [DBID]
ZINC00939048 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 295.8±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 997.70
ACD/KOC (pH 5.5): 4819.31
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 232.70
ACD/KOC (pH 7.4): 1124.06
Polar Surface Area: 86 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 267.0±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  4.996
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.462E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0028
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4569
   Biowin6 (MITI Non-Linear Model):   0.1690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0736
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  1.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.9164 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.099E+004
      Log Koc:  4.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.694 (BCF = 49.39)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+011  hours   (9.484E+009 days)
    Half-Life from Model Lake : 2.483E+012  hours   (1.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       3.7e-005        0.289        1000       
   Water     10.7            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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