ChemSpider 2D Image | Thunberginol D | C15H12O6

Thunberginol D

  • Molecular FormulaC15H12O6
  • Average mass288.252 Da
  • Monoisotopic mass288.063385 Da
  • ChemSpider ID164167

More details:

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

147517-07-5 [RN]
1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-3,4-dihydro-6,8-dihydroxy- [ACD/Index Name]
3-(3,4-Dihydroxyphenyl)-3,4-dihydro-6,8-dihydroxy-1H-2-benzopyran-1-one
3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
3-(3,4-Dihydroxyphényl)-6,8-dihydroxy-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
Thunberginol D [Wiki]
17598-93-5 [RN]
3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydroisochromen-1-one
3-(3,4-Dihydroxy-phenyl)-6,8-dihydroxy-isochroman-1-one

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

Density: 1.6±0.1 g/cm3
Boiling Point: 644.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 249.2±25.0 °C
Index of Refraction: 1.725
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.68
ACD/KOC (pH 5.5): 374.60
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 22.07
ACD/KOC (pH 7.4): 298.65
Polar Surface Area: 107 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 181.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  759
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.868 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 :   2.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.596E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -17.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3024
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8530  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4308
   Biowin6 (MITI Non-Linear Model):   0.3413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7650
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  4.42E+006 
   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 = 205.5267 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 = 0.974 (BCF = 9.427)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.945E+015  hours   (2.061E+014 days)
    Half-Life from Model Lake : 5.395E+016  hours   (2.248E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       2.61e-008       1.25         1000       
   Water     21.1            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.0909          3.24e+003    0          
     Persistence Time: 727 hr

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