ChemSpider 2D Image | Alpinumisoflavone | C20H16O5

Alpinumisoflavone

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID4590280

More details:






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

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl- [ACD/Index Name]
5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
5-Hydroxy-7-(4-hydroxyphényl)-2,2-diméthyl-2H,6H-pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
Alpinumisoflavone [Wiki]
Alpinum-iso-flavone
2H,6H-Benzodipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-
34086-50-5 [RN]
5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-4-pyrano[5,6-g]chromenone
5-hydroxy-3-(4-hydroxy-phenyl)-8,8-dimethyl-8H-pyrano[3,2-g]chromen-4-one
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 205.8±23.6 °C
Index of Refraction: 1.660
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 967.97
ACD/KOC (pH 5.5): 4578.21
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 82.70
ACD/KOC (pH 7.4): 391.13
Polar Surface Area: 76 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 245.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-012  (Modified Grain method)
    Subcooled liquid VP: 5.53E-010 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):  1.566
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.685 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 :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9058
   Biowin2 (Non-Linear Model)     :   0.9145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2178  (months      )
   Biowin4 (Primary Survey Model) :   3.4204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.1674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2294
 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):  7.37E-008 Pa (5.53E-010 mm Hg)
  Log Koa (Koawin est  ): 17.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.7 
       Octanol/air (Koa) model:  4.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.0470 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.736 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.183 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.472E+004
      Log Koc:  4.393 

 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 = 2.301 (BCF = 199.8)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.838E+010  hours   (3.266E+009 days)
    Half-Life from Model Lake :  8.55E+011  hours   (3.563E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000119        0.633        1000       
   Water     6.22            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  18.6            1.3e+004     0          
     Persistence Time: 3.47e+003 hr




                    

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