ChemSpider 2D Image | Ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-furoyloxy)-4-oxo-4H-chromene-2-carboxylate | C25H18O9

Ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-furoyloxy)-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC25H18O9
  • Average mass462.405 Da
  • Monoisotopic mass462.095093 Da
  • ChemSpider ID1074414

More details:






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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-(2-furoyloxy)-4-oxo-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-2-carboxylic acid, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(2-furanylcarbonyl)oxy]-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-furoyloxy)-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-furoyloxy)-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-7-(furan-2-carbonyloxy)-4-oxo-4H-chromene-2-carboxylic acid ethyl ester
3-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(ethoxycarbonyl)-4-oxochromen-7-yl furan-2-carboxylate
637752-55-7 [RN]
c25h18o9
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(furan-2-ylcarbonyl)oxy]-4-oxo-4H-chromene-2-carboxylate
ethyl 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-7-((furan-2-carbonyl)oxy)-4-oxo-4H-chromene-2-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 625.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.1±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 405.21
ACD/KOC (pH 5.5): 2559.66
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 405.21
ACD/KOC (pH 7.4): 2559.66
Polar Surface Area: 111 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 326.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-012  (Modified Grain method)
    Subcooled liquid VP: 8.29E-010 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):  10.37
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.532 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 :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3198
   Biowin2 (Non-Linear Model)     :   0.3865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4970
   Biowin6 (MITI Non-Linear Model):   0.0944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6353
 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):  1.11E-007 Pa (8.29E-010 mm Hg)
  Log Koa (Koawin est  ): 13.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.1 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.3163 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.595 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.600000 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.198 Hrs
   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    :  146.8
      Log Koc:  2.167 

 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 = 0.334 (BCF = 2.16)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+010  hours   (5.093E+008 days)
    Half-Life from Model Lake : 1.333E+011  hours   (5.556E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00143         0.734        1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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