ChemSpider 2D Image | hormothamnione | C21H20O8

hormothamnione

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID4528167

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-2-(3,5-Dihydroxyphenyl)vinyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-[(E)-2-(3,5-Dihydroxyphenyl)vinyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-4H-chromen-4-one [ACD/IUPAC Name]
2-[(E)-2-(3,5-Dihydroxyphényl)vinyl]-5-hydroxy-6,7,8-triméthoxy-3-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl- [ACD/Index Name]
hormothamnione
103654-49-5 [RN]
2-[(E)-2-(3,5-Dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-4H-1-benzopyran-4-one
2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-4H-chromen-4-one
Chromone, 2-[2-[3,5-dihydroxyphenyl]ethenyl]-5-hydroxy-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513477/

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

NSC616975 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 678.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 241.4±25.0 °C
Index of Refraction: 1.698
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.93
ACD/KOC (pH 5.5): 565.72
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 12.59
ACD/KOC (pH 7.4): 142.66
Polar Surface Area: 115 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 278.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-014  (Modified Grain method)
    Subcooled liquid VP: 4.02E-012 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):  14.06
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6623 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.920E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -18.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4388
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2285  (months      )
   Biowin4 (Primary Survey Model) :   3.6754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6510
   Biowin6 (MITI Non-Linear Model):   0.2792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6468
 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):  5.36E-010 Pa (4.02E-012 mm Hg)
  Log Koa (Koawin est  ): 21.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E+003 
       Octanol/air (Koa) model:  7.35E+008 
   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 = 294.0448 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.190 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   315.899994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Min
   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    :  2.725E+005
      Log Koc:  5.435 

 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 = 1.089 (BCF = 12.27)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.579E+016  hours   (2.324E+015 days)
    Half-Life from Model Lake : 6.086E+017  hours   (2.536E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       3.74e-008       0.0792       1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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