ChemSpider 2D Image | Thunberginol B | C15H10O6

Thunberginol B

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID4583010

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147666-81-7 [RN]
1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy- [ACD/Index Name]
3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-1H-2-benzopyran-1-one
3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-1H-isochromen-1-on [German] [ACD/IUPAC Name]
3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-1H-isochromen-1-one [ACD/IUPAC Name]
3-(3,4-Dihydroxyphényl)-6,8-dihydroxy-1H-isochromén-1-one [French] [ACD/IUPAC Name]
Thunberginol B [Wiki]
1H-2-Benzopyran-1-one,3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-
3-(3,4-Dihydroxy-phenyl)-6,8-dihydroxy-isochromen-1-one
3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-isocoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC725013 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 664.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 257.9±25.0 °C
Index of Refraction: 1.768
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.75
ACD/KOC (pH 5.5): 528.94
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 8.07
ACD/KOC (pH 7.4): 93.36
Polar Surface Area: 107 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 92.6±3.0 dyne/cm
Molar Volume: 173.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  206.5
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.623 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -16.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2487
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5085
   Biowin6 (MITI Non-Linear Model):   0.3299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7802
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 19.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  1.37E+007 
   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 = 287.4600 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.790 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  4.04E+004
      Log Koc:  4.606 

 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 = 1.494 (BCF = 31.22)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.195E+015  hours   (1.331E+014 days)
    Half-Life from Model Lake : 3.486E+016  hours   (1.452E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       4.99e-008       0.491        1000       
   Water     17.2            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 770 hr




                    

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