ChemSpider 2D Image | 3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy-4H-chromen-4-one | C18H14O6

3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy-4H-chromen-4-one

  • Molecular FormulaC18H14O6
  • Average mass326.300 Da
  • Monoisotopic mass326.079041 Da
  • ChemSpider ID4550494

More details:

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

3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy-4H-chromen-4-one [ACD/IUPAC Name]
3-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-5,7-dihydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy- [ACD/Index Name]
169903-79-1 [RN]
3-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-5,7-dihydroxychromen-4-one
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxychromen-4-one
AC1NTWG3
AKOS024356775
HMS1413P17
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0069784 [DBID]
IFLab1_000699 [DBID]
ZINC00391458 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 566.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 211.9±23.6 °C
    Index of Refraction: 1.671
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 92.35
    ACD/KOC (pH 5.5): 848.70
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 5.52
    ACD/KOC (pH 7.4): 50.72
    Polar Surface Area: 85 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 222.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-012  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  16.34
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2264
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6797
   Biowin6 (MITI Non-Linear Model):   0.5554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2290
 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-008 Pa (5.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.2 
       Octanol/air (Koa) model:  4.41E+004 
   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 = 246.6720 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 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
   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    :  1.879E+004
      Log Koc:  4.274 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.436 (BCF = 27.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+012  hours   (4.363E+010 days)
    Half-Life from Model Lake : 1.142E+013  hours   (4.76E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       1.71e-005       0.745        1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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