ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-6-hydroxy-4H-chromen-4-one | C16H10O5

2-(1,3-Benzodioxol-5-yl)-6-hydroxy-4H-chromen-4-one

  • Molecular FormulaC16H10O5
  • Average mass282.248 Da
  • Monoisotopic mass282.052826 Da
  • ChemSpider ID688800

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

2-(1,3-Benzodioxol-5-yl)-6-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-6-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-6-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-6-hydroxy- [ACD/Index Name]
2-(1,3-benzodioxol-5-yl)-6-hydroxychromen-4-one
2-Benzo[1,3]dioxol-5-yl-6-hydroxy-chromen-4-one
63046-13-9 [RN]
AC1LG27Q
AGN-PC-0OE088
AKOS000562272
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0075868 [DBID]
ZINC00285877 [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: 510.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 197.8±23.6 °C
    Index of Refraction: 1.691
    Molar Refractivity: 72.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.93
    ACD/KOC (pH 5.5): 705.24
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.24
    ACD/KOC (pH 7.4): 687.47
    Polar Surface Area: 65 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 188.9±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  2069
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3806.3 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 :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.503E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1730
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.0772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5120
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 12.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.1697 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.987 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.84
      Log Koc:  1.412 

 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 = -0.227 (BCF = 0.5926)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.129E+008  hours   (3.387E+007 days)
    Half-Life from Model Lake : 8.868E+009  hours   (3.695E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       8.92e-005       0.774        1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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