ChemSpider 2D Image | Mearnsetin | C16H12O8

Mearnsetin

  • Molecular FormulaC16H12O8
  • Average mass332.262 Da
  • Monoisotopic mass332.053223 Da
  • ChemSpider ID8534833

More details:

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

16805-10-0 [RN]
2-(3,5-Dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,5-Dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,5-Dihydroxy-4-méthoxyphényl)-3,5,7-trihydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy- [ACD/Index Name]
Mearnsetin [Wiki]
[16805-10-0] [RN]
2-(3,5-Dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484633/
MFCD18450655
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 699.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.5±3.0 kJ/mol
    Flash Point: 264.6±25.0 °C
    Index of Refraction: 1.773
    Molar Refractivity: 80.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 15.60
    ACD/KOC (pH 5.5): 236.54
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.05
    Polar Surface Area: 137 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 101.0±3.0 dyne/cm
    Molar Volume: 192.0±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-015  (Modified Grain method)
    Subcooled liquid VP: 9.74E-013 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):  2319
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.126E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -19.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4820
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7886  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6832
   Biowin6 (MITI Non-Linear Model):   0.4676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7946
 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):  1.3E-010 Pa (9.74E-013 mm Hg)
  Log Koa (Koawin est  ): 21.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+004 
       Octanol/air (Koa) model:  3.07E+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 = 240.0296 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  392.5
      Log Koc:  2.594 

 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 = -0.536 (BCF = 0.291)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.736E+018  hours   (1.14E+017 days)
    Half-Life from Model Lake : 2.985E+019  hours   (1.244E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.17e-009       0.759        1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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