ChemSpider 2D Image | Licoisoflavone B | C20H16O6

Licoisoflavone B

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID4587184

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)- [ACD/Index Name]
5,5',7-Trihydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-on [German] [ACD/IUPAC Name]
5,5',7-Trihydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one [ACD/IUPAC Name]
5,5',7-Trihydroxy-2',2'-diméthyl-2'H,4H-3,6'-bichromén-4-one [French] [ACD/IUPAC Name]
66056-30-2 [RN]
Licoisoflavone B
Lico-iso-flavone B
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-6-chromenyl)-4-chromenone
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one
More...

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

LR156FQ2XS [DBID]
AIDS071701 [DBID]
AIDS-071701 [DBID]
UNII:LR156FQ2XS [DBID]
UNII-LR156FQ2XS [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 588.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 215.1±23.6 °C
Index of Refraction: 1.683
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 409.16
ACD/KOC (pH 5.5): 2455.10
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 21.26
ACD/KOC (pH 7.4): 127.57
Polar Surface Area: 96 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 244.1±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.18E-011 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):  3.225
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7224 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 :   1.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.773E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -16.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2388  (months      )
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.1547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0533
 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):  6.91E-009 Pa (5.18E-011 mm Hg)
  Log Koa (Koawin est  ): 20.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  1.36E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.1870 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.723 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    :  4.086E+004
      Log Koc:  4.611 

 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 = 1.931 (BCF = 85.27)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+014  hours   (3.202E+013 days)
    Half-Life from Model Lake : 8.384E+015  hours   (3.493E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       1.63e-007       0.633        1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.73            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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