ChemSpider 2D Image | maesopsin | C15H12O6

maesopsin

  • Molecular FormulaC15H12O6
  • Average mass288.252 Da
  • Monoisotopic mass288.063385 Da
  • ChemSpider ID141288

More details:

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

2,4,6-Trihydroxy-2-(4-hydroxybenzyl)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-2-(4-hydroxybenzyl)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
2,4,6-Trihydroxy-2-(4-hydroxybenzyl)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 2,4,6-trihydroxy-2-((4-hydroxyphenyl)methyl)-
3(2H)-Benzofuranone, 2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]- [ACD/Index Name]
5989-16-2 [RN]
maesopsin
MFCD24849354
182211-73-0 [RN]
2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 620.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 239.9±25.0 °C
    Index of Refraction: 1.757
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 22.11
    ACD/KOC (pH 5.5): 317.70
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 9.52
    ACD/KOC (pH 7.4): 136.77
    Polar Surface Area: 107 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 98.0±3.0 dyne/cm
    Molar Volume: 175.1±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-012  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  4979
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.037E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -14.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9672
   Biowin2 (Non-Linear Model)     :   0.9081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4214
   Biowin6 (MITI Non-Linear Model):   0.2352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1642
 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):  5.96E-008 Pa (4.47E-010 mm Hg)
  Log Koa (Koawin est  ): 16.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.3 
       Octanol/air (Koa) model:  1.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2026 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  295.6
      Log Koc:  2.471 

 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 = -0.142 (BCF = 0.7205)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.068E+013  hours   (1.278E+012 days)
    Half-Life from Model Lake : 3.347E+014  hours   (1.395E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       8.99e-007       1.26         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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