ChemSpider 2D Image | 3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4H-chromene-5,7-diyl diacetate | C22H18O8

3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4H-chromene-5,7-diyl diacetate

  • Molecular FormulaC22H18O8
  • Average mass410.374 Da
  • Monoisotopic mass410.100159 Da
  • ChemSpider ID852870

More details:

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

3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4H-chromen-5,7-diyl-diacetat [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4H-chromene-5,7-diyl diacetate [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)- [ACD/Index Name]
Diacétate de 3-(3,4-dihydro-2H-1,5-benzodioxépin-7-yl)-4-oxo-4H-chromène-5,7-diyle [French] [ACD/IUPAC Name]
[5-acetyloxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl] acetate
169903-82-6 [RN]
3-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-7-acetyloxy-4-oxochromen-5-yl acetate
AC1LK2WU
AKOS002347081
MCULE-9727843102
More...

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

ZINC00630510 [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: 591.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 258.3±30.2 °C
    Index of Refraction: 1.595
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.70
    ACD/KOC (pH 5.5): 626.36
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.70
    ACD/KOC (pH 7.4): 626.36
    Polar Surface Area: 97 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 301.2±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-008 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):  1.18
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76021 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 :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3031
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9227  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9894
   Biowin6 (MITI Non-Linear Model):   0.8519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  4.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8150 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 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
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1375
      Log Koc:  3.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.377E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.100  hours  
  Kb Half-Life at pH 7:       3.375  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.480 (BCF = 30.21)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+011  hours   (4.619E+009 days)
    Half-Life from Model Lake : 1.209E+012  hours   (5.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       7.92e-006       1.4          1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement