ChemSpider 2D Image | Methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}propanoate | C24H24O7

Methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC24H24O7
  • Average mass424.443 Da
  • Monoisotopic mass424.152191 Da
  • ChemSpider ID2210576

More details:

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

2-{[3-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-6-éthyl-4-oxo-4H-chromén-7-yl]oxy}propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}propanoate [ACD/IUPAC Name]
Methyl-2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-1-benzopyran-7-yl]oxy]-, methyl ester [ACD/Index Name]
2-[3-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yloxy]-propionic acid methyl ester
610764-58-4 [RN]
AC1MGKEL
AKOS002164743
AKOS016073344
F3139-1068
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 249.5±30.2 °C
    Index of Refraction: 1.577
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 504.05
    ACD/KOC (pH 5.5): 2992.50
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 504.05
    ACD/KOC (pH 7.4): 2992.50
    Polar Surface Area: 80 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 336.1±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-011  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  1.377
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3503
   Biowin2 (Non-Linear Model)     :   0.2356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1705  (months      )
   Biowin4 (Primary Survey Model) :   3.5083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2995
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9138
 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):  7.11E-007 Pa (5.33E-009 mm Hg)
  Log Koa (Koawin est  ): 13.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22 
       Octanol/air (Koa) model:  4.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 480.4784 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.028 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
   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    :  103.9
      Log Koc:  2.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.341  days   
  Kb Half-Life at pH 7:       1.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.341 (BCF = 21.91)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+008  hours   (6.314E+006 days)
    Half-Life from Model Lake : 1.653E+009  hours   (6.888E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.00555         0.478        1000       
   Water     10.9            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  1.71            1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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