ChemSpider 2D Image | Methyl 4-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoate | C19H18O6

Methyl 4-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoate

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID698659

More details:






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

2-Furancarboxylic acid, 4-[[(4-ethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-5-methyl-, methyl ester [ACD/Index Name]
4-{[(4-Éthyl-2-oxo-2H-chromén-7-yl)oxy]méthyl}-5-méthyl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoate [ACD/IUPAC Name]
Methyl-4-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoat [German] [ACD/IUPAC Name]
374759-21-4 [RN]
4-(4-Ethyl-2-oxo-2H-chromen-7-yloxymethyl)-5-methyl-furan-2-carboxylic acid methyl ester
AC1LGP4Y
AKOS001666186
c19h18o6
CBKinase1_002015
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0013533 [DBID]
ZINC00304138 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.5±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 338.31
ACD/KOC (pH 5.5): 2249.51
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 338.31
ACD/KOC (pH 7.4): 2249.51
Polar Surface Area: 75 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 274.3±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-007 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):  51.6
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.684E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -5.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6402
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4516
   Biowin6 (MITI Non-Linear Model):   0.1561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0208
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 8.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  6.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.00543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.1544 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.090 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  814.7
      Log Koc:  2.911 

 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 = 1.216 (BCF = 16.46)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.983E+004  hours   (1660 days)
    Half-Life from Model Lake : 4.347E+005  hours   (1.811E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0341          0.711        1000       
   Water     22.8            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 964 hr




                    

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