ChemSpider 2D Image | Ethyl {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate | C23H22O7

Ethyl {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID1265302

More details:






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

{[3-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-2-méthyl-4-oxo-4H-chromén-7-yl]oxy}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Ethyl-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
[3-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yloxy]-acetic acid ethyl ester
294854-66-3 [RN]
C23H22O7
ethyl 2-((3-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl)oxy)acetate
ethyl 2-(3-(2H,3H,4H-benzo[b]1,4-dioxepan-7-yl)-2-methyl-4-oxochromen-7-yloxy) acetate
ethyl 2-(3-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-2-methyl-4-oxochromen-7-yloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01511075 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 566.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 246.3±30.2 °C
Index of Refraction: 1.579
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.71
ACD/KOC (pH 5.5): 2317.67
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.71
ACD/KOC (pH 7.4): 2317.67
Polar Surface Area: 80 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 320.9±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-011  (Modified Grain method)
    Subcooled liquid VP: 5.71E-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):  0.2513
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042979 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 :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.789E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2608
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1774  (months      )
   Biowin4 (Primary Survey Model) :   3.7708  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9417
   Biowin6 (MITI Non-Linear Model):   0.8286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2883
 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):  7.61E-007 Pa (5.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94 
       Octanol/air (Koa) model:  2.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.0409 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.845 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   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    :  3.341E+004
      Log Koc:  4.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.086 (BCF = 121.8)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.753E+009  hours   (3.23E+008 days)
    Half-Life from Model Lake : 8.457E+010  hours   (3.524E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000147        0.287        1000       
   Water     7.22            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 3.18e+003 hr




                    

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