ChemSpider 2D Image | Thunberginol A | C15H10O5

Thunberginol A

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4479556

More details:






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

147666-80-6 [RN]
1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-8-hydroxy- [ACD/Index Name]
3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-2-benzopyran-1-one
3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-isochromen-1-on [German] [ACD/IUPAC Name]
3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-isochromen-1-one [ACD/IUPAC Name]
3-(3,4-Dihydroxyphényl)-8-hydroxy-1H-isochromén-1-one [French] [ACD/IUPAC Name]
Thunberginol A [Wiki]
1H-2-Benzopyran-1-one,3-(3,4-dihydroxyphenyl)-8-hydroxy-
3-(3,4-Dihydroxy-phenyl)-8-hydroxy-isochromen-1-one
3-(3,4-dihydroxyphenyl)-8-hydroxyisocoumarin (Thunberginol A)

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

NSC724383 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 220.8±23.6 °C
Index of Refraction: 1.732
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.11
ACD/KOC (pH 5.5): 1676.02
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 86.49
ACD/KOC (pH 7.4): 641.14
Polar Surface Area: 87 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 174.6±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 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):  99.17
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.213 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 :   2.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.562E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -12.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1405
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5001
   Biowin6 (MITI Non-Linear Model):   0.3509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6040
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 16.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  4.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4532 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.494E+004
      Log Koc:  4.397 

 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 = 1.864 (BCF = 73.16)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.23E+011  hours   (1.346E+010 days)
    Half-Life from Model Lake : 3.523E+012  hours   (1.468E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       4.15e-005       0.689        1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.515           3.24e+003    0          
     Persistence Time: 781 hr




                    

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