ChemSpider 2D Image | 8-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydro-7H-[1,4]dioxino[2,3-h]chromen-7-one | C20H16O6

8-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydro-7H-[1,4]dioxino[2,3-h]chromen-7-one

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID998850

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

7H-Pyrano[2,3-f]-1,4-benzodioxin-7-one, 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydro- [ACD/Index Name]
8-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydro-7H-[1,4]dioxino[2,3-h]chromen-7-on [German] [ACD/IUPAC Name]
8-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydro-7H-[1,4]dioxino[2,3-h]chromen-7-one [ACD/IUPAC Name]
8-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-2,3-dihydro-7H-[1,4]dioxino[2,3-h]chromén-7-one [French] [ACD/IUPAC Name]
170708-85-7 [RN]
8-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-2H,3H-1,4-dioxino[5,6-h]chromen-7-one
8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
AC1LMLS3
AKOS001030140
MCULE-5774644619
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00940950 [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: 544.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 241.4±30.2 °C
    Index of Refraction: 1.627
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.10
    ACD/KOC (pH 5.5): 947.55
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.10
    ACD/KOC (pH 7.4): 947.55
    Polar Surface Area: 63 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 254.8±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-010  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  28.9
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -9.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2876
   Biowin2 (Non-Linear Model)     :   0.0717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2064  (months      )
   Biowin4 (Primary Survey Model) :   3.5290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5101
   Biowin6 (MITI Non-Linear Model):   0.1792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6213
 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):  8.13E-006 Pa (6.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 476.3472 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.167 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): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.9
      Log Koc:  2.155 

 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 = 0.549 (BCF = 3.541)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+008  hours   (7.234E+006 days)
    Half-Life from Model Lake : 1.894E+009  hours   (7.892E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.00068         0.482        1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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