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ChemSpider 2D Image | Ethyl 7-(2-furoyloxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate | C24H18O8

Ethyl 7-(2-furoyloxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC24H18O8
  • Average mass434.395 Da
  • Monoisotopic mass434.100159 Da
  • ChemSpider ID1093248

More details:






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

4H-1-Benzopyran-2-carboxylic acid, 7-[(2-furanylcarbonyl)oxy]-3-(2-methoxyphenyl)-4-oxo-, ethyl ester [ACD/Index Name]
7-(2-Furoyloxy)-3-(2-méthoxyphényl)-4-oxo-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-(2-furoyloxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-7-(2-furoyloxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
2-(ethoxycarbonyl)-3-(2-methoxyphenyl)-4-oxochromen-7-yl furan-2-carboxylate
610752-50-6 [RN]
AC1LPAO9
AGN-PC-0K3CXP
AKOS002164491
ethyl 7-((furan-2-carbonyl)oxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 599.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.6±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 665.15
    ACD/KOC (pH 5.5): 3649.63
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 665.15
    ACD/KOC (pH 7.4): 3649.63
    Polar Surface Area: 101 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 321.6±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) =  3.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  528.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.64E-011  (Modified Grain method)
        Subcooled liquid VP: 5.18E-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):  0.9613
           log Kow used: 3.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.32764 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.15E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.164E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.85  (KowWin est)
      Log Kaw used:  -11.534  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.384
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1597
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3809  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8109  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7479
       Biowin6 (MITI Non-Linear Model):   0.5065
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0565
     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):  6.91E-007 Pa (5.18E-009 mm Hg)
      Log Koa (Koawin est  ): 15.384
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.34 
           Octanol/air (Koa) model:  594 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  93.3200 E-12 cm3/molecule-sec
          Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.375 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): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5350
          Log Koc:  3.728 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.844E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.373  days   
      Kb Half-Life at pH 7:      13.726  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.425 (BCF = 26.61)
           log Kow used: 3.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.707E+010  hours   (7.111E+008 days)
        Half-Life from Model Lake : 1.862E+011  hours   (7.758E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              23.72  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.45  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       0.000133        1.34         1000       
       Water     11.1            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  1.85            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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