ChemSpider 2D Image | 7-Phloroeckol | C24H16O12

7-Phloroeckol

  • Molecular FormulaC24H16O12
  • Average mass496.377 Da
  • Monoisotopic mass496.064178 Da
  • ChemSpider ID8656347

More details:

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

4-(3,5-Dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)-1,3,6-oxanthrenetriol [ACD/IUPAC Name]
4-(3,5-Dihydroxyphénoxy)-8-(2,4,6-trihydroxyphénoxy)-1,3,6-oxanthrènetriol [French] [ACD/IUPAC Name]
4-(3,5-Dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)-1,3,6-oxanthrentriol [German] [ACD/IUPAC Name]
7-Phloroeckol [Wiki]
Dibenzo[b,e][1,4]dioxin-1,3,6-triol, 4-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)- [ACD/Index Name]
1-(3',5'-Dihydroxyphenoxy)-7-(2'',4'',6''-trihydroxyphenoxy)-2,4,9-trihydroxydibenzo-1,4-dioxin
4-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)oxanthrene-1,3,6-triol
662165-35-7 [RN]
BE-52211 B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456228/
  • Miscellaneous

    • Chemical Class:

      A phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, <ital>Ecklonia cava</ital>, it exhibits antio xidant activity. ChEBI CHEBI:65790
      A phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antio; xidant acti vity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65790
      A phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activi ty. ChEBI CHEBI:65790

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

Density: 1.8±0.1 g/cm3
Boiling Point: 770.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.1±3.0 kJ/mol
Flash Point: 419.8±32.9 °C
Index of Refraction: 1.819
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.60
ACD/KOC (pH 5.5): 381.95
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 10.34
ACD/KOC (pH 7.4): 138.00
Polar Surface Area: 199 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 111.0±3.0 dyne/cm
Molar Volume: 276.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  775.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-022  (Modified Grain method)
    Subcooled liquid VP: 2.22E-018 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):  0.6966
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-041  atm-m3/mole
   Group Method:   9.74E-039  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.241E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -38.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  41.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.9653
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5959
   Biowin6 (MITI Non-Linear Model):   0.1618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4305
 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):  2.96E-016 Pa (2.22E-018 mm Hg)
  Log Koa (Koawin est  ): 41.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+010 
       Octanol/air (Koa) model:  6.65E+028 
   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 = 201.1200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  2.634E+008
      Log Koc:  8.421 

 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 = 1.559 (BCF = 36.2)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-039 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.339E+035  hours   (5.58E+033 days)
    Half-Life from Model Lake : 1.461E+036  hours   (6.088E+034 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       9.02e-020       1.28         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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