ChemSpider 2D Image | 9-Hydroxy-6-phenyl-8H-[1,3]dioxolo[4,5-g]chromen-8-one | C16H10O5

9-Hydroxy-6-phenyl-8H-[1,3]dioxolo[4,5-g]chromen-8-one

  • Molecular FormulaC16H10O5
  • Average mass282.248 Da
  • Monoisotopic mass282.052826 Da
  • ChemSpider ID808744

More details:

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

110204-45-0 [RN]
8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 9-hydroxy-6-phenyl- [ACD/Index Name]
9-Hydroxy-6-phenyl-8H-[1,3]dioxolo[4,5-g]chromen-8-on [German] [ACD/IUPAC Name]
9-Hydroxy-6-phenyl-8H-[1,3]dioxolo[4,5-g]chromen-8-one [ACD/IUPAC Name]
9-Hydroxy-6-phényl-8H-[1,3]dioxolo[4,5-g]chromén-8-one [French] [ACD/IUPAC Name]
9-Hydroxy-6-phenyl-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one
5-Hydroxy-6,7-methylenedioxyflavone
9-?hydroxy-?6-?phenyl-8H-?1,?3-?Dioxolo[4,?5-?g]?[1]?benzopyran-?8-?one
9-Hydroxy-6-phenyl-[1,3]dioxolo[4,5-g]chromen-8-one
9-hydroxy-6-phenyl-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00517458 [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: 497.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 192.4±22.2 °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: 2.75
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 105.27
ACD/KOC (pH 5.5): 937.10
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 83.55
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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-009  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  1142
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.22 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 :   3.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -12.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6641
   Biowin2 (Non-Linear Model)     :   0.8021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.2151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0050
 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):  4.68E-005 Pa (3.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  36.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5760 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.712 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
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.7
      Log Koc:  2.187 

 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 = -0.523 (BCF = 0.3002)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.864E+011  hours   (1.194E+010 days)
    Half-Life from Model Lake : 3.125E+012  hours   (1.302E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.69e-007       1.94         1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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