ChemSpider 2D Image | 3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5,7-dihydroxy-chromen-4-one | C17H12O6

3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5,7-dihydroxy-chromen-4-one

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID4540525

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxy-4H-chromen-4-one [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5,7-dihydroxy-chromen-4-one
4H-1-Benzopyran-4-one, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxy- [ACD/Index Name]
101068-35-3 [RN]
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxy-chromone
3-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-5,7-dihydroxychromen-4-one
AC1NU9GQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00099487 [DBID]
CBDivE_004472 [DBID]
MLS000058786 [DBID]
SMR000069051 [DBID]
ZINC00123099 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 560.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 213.0±23.6 °C
    Index of Refraction: 1.694
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 53.76
    ACD/KOC (pH 5.5): 576.17
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 3.21
    ACD/KOC (pH 7.4): 34.43
    Polar Surface Area: 85 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 70.4±3.0 dyne/cm
    Molar Volume: 205.0±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) =  3.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  488.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
        Subcooled liquid VP: 1.25E-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):  51.96
           log Kow used: 3.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  161.39 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 :   7.60E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.162E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.37  (KowWin est)
      Log Kaw used:  -13.508  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.878
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2331
       Biowin2 (Non-Linear Model)     :   0.9988
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4250  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7017
       Biowin6 (MITI Non-Linear Model):   0.5965
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3490
     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):  1.67E-007 Pa (1.25E-009 mm Hg)
      Log Koa (Koawin est  ): 16.878
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18 
           Octanol/air (Koa) model:  1.85E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 244.7106 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.525 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): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.019E+004
          Log Koc:  4.008 
    
     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 = 1.058 (BCF = 11.43)
           log Kow used: 3.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.361E+012  hours   (5.672E+010 days)
        Half-Life from Model Lake : 1.485E+013  hours   (6.188E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.40  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.23  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       5.48e-006       0.749        1000       
       Water     11.8            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.631           8.1e+003     0          
         Persistence Time: 1.83e+003 hr
    
    
    
    
                        

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