ChemSpider 2D Image | Barbigerone | C23H22O6

Barbigerone

  • Molecular FormulaC23H22O6
  • Average mass394.417 Da
  • Monoisotopic mass394.141632 Da
  • ChemSpider ID138031

More details:






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

4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)- [ACD/Index Name]
8,8-Dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
8,8-Dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
8,8-Diméthyl-3-(2,4,5-triméthoxyphényl)-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
Barbigerone [Wiki]
lonchocarpusone
75425-27-3 [RN]
8,8-DIMETHYL-3-(2,4,5-TRIMETHOXYPHENYL)-4H,8H-PYRANO[2,3-H]CHROMEN-4-ONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 250.5±30.2 °C
Index of Refraction: 1.581
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1465.16
ACD/KOC (pH 5.5): 6423.02
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1465.16
ACD/KOC (pH 7.4): 6423.02
Polar Surface Area: 63 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 320.9±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.218
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042287 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 :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.737E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0422
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8023  (months      )
   Biowin4 (Primary Survey Model) :   3.4886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7537
   Biowin6 (MITI Non-Linear Model):   0.4129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0001
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  2.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.2558 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.532 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
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.948E+005
      Log Koc:  5.470 

 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 = 2.231 (BCF = 170.1)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.59E+009  hours   (2.329E+008 days)
    Half-Life from Model Lake : 6.099E+010  hours   (2.541E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       4.34e-005       0.629        1000       
   Water     6.54            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.38e+003 hr




                    

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