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ChemSpider 2D Image | Ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate | C22H20O7

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

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID4467446

More details:

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-éthyl-7-hydroxy-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)-6-ethyl-7-hydroxy-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-4-keto-chromene-2-carboxylic acid ethyl ester
610758-92-4 [RN]
cid_5307541
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate
ethyl 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
ethyl 3-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-6-ethyl-7-hydroxy-4-oxochromene-2- carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_006783 [DBID]
MLS000115513 [DBID]
SMR000092603 [DBID]
ZINC01123891 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 208.4±23.6 °C
    Index of Refraction: 1.617
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 371.31
    ACD/KOC (pH 5.5): 2388.44
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 131.52
    ACD/KOC (pH 7.4): 846.02
    Polar Surface Area: 91 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 291.5±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  47.99
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  627.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3475
   Biowin2 (Non-Linear Model)     :   0.1073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3257
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5461
 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):  6.01E-008 Pa (4.51E-010 mm Hg)
  Log Koa (Koawin est  ): 15.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.9 
       Octanol/air (Koa) model:  597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 461.8663 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.674 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.060000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.539 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.630 (BCF = 4.27)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.756E+011  hours   (7.315E+009 days)
    Half-Life from Model Lake : 1.915E+012  hours   (7.98E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.000153        0.495        1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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