ChemSpider 2D Image | Ethyl 7-acetoxy-3-[5-(ethoxycarbonyl)-2-furyl]-4-oxo-6-propyl-4H-chromene-2-carboxylate | C24H24O9

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

  • Molecular FormulaC24H24O9
  • Average mass456.442 Da
  • Monoisotopic mass456.142029 Da
  • ChemSpider ID852863

More details:






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

4H-1-Benzopyran-2-carboxylic acid, 7-(acetyloxy)-3-[5-(ethoxycarbonyl)-2-furanyl]-4-oxo-6-propyl-, ethyl ester [ACD/Index Name]
7-Acétoxy-3-[5-(éthoxycarbonyl)-2-furyl]-4-oxo-6-propyl-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-acetoxy-3-[5-(ethoxycarbonyl)-2-furyl]-4-oxo-6-propyl-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-7-acetoxy-3-[5-(ethoxycarbonyl)-2-furyl]-4-oxo-6-propyl-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
2-(ethoxycarbonyl)-3-[5-(ethoxycarbonyl)(2-furyl)]-4-oxo-6-propylchromen-7-yl cetate
299951-58-9 [RN]
AC1LK2W9
AGN-PC-0JYYFJ
AKOS002345385
ETHYL 7-(ACETYLOXY)-3-[5-(ETHOXYCARBONYL)FURAN-2-YL]-4-OXO-6-PROPYL-4H-CHROMENE-2-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_001763 [DBID]
UNM000000525701 [DBID]
ZINC00630501 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.6±31.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1040.20
    ACD/KOC (pH 5.5): 5026.33
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1040.20
    ACD/KOC (pH 7.4): 5026.33
    Polar Surface Area: 118 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 355.5±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) =  4.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  528.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.74E-011  (Modified Grain method)
        Subcooled liquid VP: 5.31E-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):  0.3722
           log Kow used: 4.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.47452 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 :   1.02E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.035E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.17  (KowWin est)
      Log Kaw used:  -11.380  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.550
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2462
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4556  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8624  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8254
       Biowin6 (MITI Non-Linear Model):   0.6377
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3939
     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):  7.08E-007 Pa (5.31E-009 mm Hg)
      Log Koa (Koawin est  ): 15.550
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.24 
           Octanol/air (Koa) model:  871 
       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 =  56.2451 E-12 cm3/molecule-sec
          Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.282 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    :  3.274E+004
          Log Koc:  4.515 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.236E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.109  days   
      Kb Half-Life at pH 7:      11.086  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.671 (BCF = 46.92)
           log Kow used: 4.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.226E+010  hours   (5.11E+008 days)
        Half-Life from Model Lake : 1.338E+011  hours   (5.574E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.38  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    37.99  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       0.000181        1.66         1000       
       Water     10.7            900          1000       
       Soil      85.5            1.8e+003     1000       
       Sediment  3.76            8.1e+003     0          
         Persistence Time: 1.91e+003 hr
    
    
    
    
                        

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