ChemSpider 2D Image | Linderoflavone B | C20H18O8

Linderoflavone B

  • Molecular FormulaC20H18O8
  • Average mass386.352 Da
  • Monoisotopic mass386.100159 Da
  • ChemSpider ID87695

More details:






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

2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tétraméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(1,3-benzodioxol-5-yl)-5,6,7,8-tetramethoxychromen-4-one
3162-42-3 [RN]
4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-5,6,7,8-tetramethoxy- [ACD/Index Name]
5,6,7,8-Tetramethoxy-3',4'-(methylenedioxy)flavone
Flavone, 5,6,7,8-tetramethoxy-3',4'-(methylenedioxy)-
Linderoflavone B
2-(Benzo[d][1,3]dioxol-5-yl)-5,6,7,8-tetramethoxy-4H-chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS126253 [DBID]
AIDS-126253 [DBID]
NSC 102343 [DBID]
NSC102343 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 260.0±30.2 °C
Index of Refraction: 1.593
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.00
ACD/KOC (pH 5.5): 338.53
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.00
ACD/KOC (pH 7.4): 338.53
Polar Surface Area: 82 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 286.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 3.37E-008 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):  112.9
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9865 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 :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5353
   Biowin2 (Non-Linear Model)     :   0.8103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0149  (months      )
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7057
   Biowin6 (MITI Non-Linear Model):   0.2754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0874
 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):  4.49E-006 Pa (3.37E-008 mm Hg)
  Log Koa (Koawin est  ): 13.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  2.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 436.4533 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.645 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.600000 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.198 Hrs
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.9
      Log Koc:  2.586 

 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 = -0.172 (BCF = 0.6734)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.048E+009  hours   (3.353E+008 days)
    Half-Life from Model Lake : 8.779E+010  hours   (3.658E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       4.31e-005       0.497        1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.69e+003 hr




                    

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