ChemSpider 2D Image | 2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl-4H-chromen-4-one | C19H16O4

2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl-4H-chromen-4-one

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID634907

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

2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl-4H-chromen-4-one [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6,7-diméthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl- [ACD/Index Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl-4H-chromen-4-on
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethylchromen-4-one
2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethyl-4H-chromen-4-one
96754-58-4 [RN]
AC1LDXSU
AC1Q2O4E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0069794 [DBID]
ZINC00135854 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 221.5±28.8 °C
    Index of Refraction: 1.621
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 367.53
    ACD/KOC (pH 5.5): 2386.94
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 367.53
    ACD/KOC (pH 7.4): 2386.94
    Polar Surface Area: 45 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 240.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-008  (Modified Grain method)
    Subcooled liquid VP: 9.9E-007 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):  17.79
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.822 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 :   3.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.154E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -6.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1541
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2743
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3608
 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):  0.000132 Pa (9.9E-007 mm Hg)
  Log Koa (Koawin est  ): 10.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.00296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.9683 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.006 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.600000 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.198 Hrs
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.8
      Log Koc:  1.897 

 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 = 0.976 (BCF = 9.457)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.727E+005  hours   (1.136E+004 days)
    Half-Life from Model Lake : 2.975E+006  hours   (1.24E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0197          0.661        1000       
   Water     16.4            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.691           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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