ChemSpider 2D Image | 2-(3,5-Dihydroxy-4-methoxybenzyl)-2,4,6-trihydroxy-1-benzofuran-3(2H)-one | C16H14O8

2-(3,5-Dihydroxy-4-methoxybenzyl)-2,4,6-trihydroxy-1-benzofuran-3(2H)-one

  • Molecular FormulaC16H14O8
  • Average mass334.278 Da
  • Monoisotopic mass334.068878 Da
  • ChemSpider ID425747

More details:

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

(-)-2-[(3,5-Dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-3(2H)-benzofuranone
2-(3,5-Dihydroxy-4-methoxybenzyl)-2,4,6-trihydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
2-(3,5-Dihydroxy-4-methoxybenzyl)-2,4,6-trihydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
2-(3,5-Dihydroxy-4-méthoxybenzyl)-2,4,6-trihydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
226561-02-0 [RN]
3(2H)-Benzofuranone, 2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy- [ACD/Index Name]
[226561-02-0] [RN]
2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
amaranol B
Amaronol B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS107321 [DBID]
AIDS-107321 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 724.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.1±3.0 kJ/mol
    Flash Point: 272.9±26.4 °C
    Index of Refraction: 1.749
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.70
    ACD/KOC (pH 5.5): 120.29
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.38
    ACD/KOC (pH 7.4): 50.18
    Polar Surface Area: 137 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 100.1±3.0 dyne/cm
    Molar Volume: 197.5±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-014  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  9684
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -20.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1930
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5280
   Biowin6 (MITI Non-Linear Model):   0.2854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2058
 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):  9.52E-010 Pa (7.14E-012 mm Hg)
  Log Koa (Koawin est  ): 21.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E+003 
       Octanol/air (Koa) model:  4.37E+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 = 205.1722 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  355.2
      Log Koc:  2.550 

 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 = -0.647 (BCF = 0.2254)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.379E+018  hours   (2.241E+017 days)
    Half-Life from Model Lake : 5.868E+019  hours   (2.445E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.81e-010       1.25         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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