ChemSpider 2D Image | 3,8-Di-O-methylellagic acid | C16H10O8

3,8-Di-O-methylellagic acid

  • Molecular FormulaC16H10O8
  • Average mass330.246 Da
  • Monoisotopic mass330.037567 Da
  • ChemSpider ID4590030

More details:

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

(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy-
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy- [ACD/Index Name]
2,7-Dihydroxy-3,8-dimethoxychromeno[5,4,3-cde]chromen-5,10-dion [German] [ACD/IUPAC Name]
2,7-Dihydroxy-3,8-dimethoxychromeno[5,4,3-cde]chromene-5,10-dione [ACD/IUPAC Name]
2,7-Dihydroxy-3,8-diméthoxychroméno[5,4,3-cde]chromène-5,10-dione [French] [ACD/IUPAC Name]
2239-88-5 [RN]
3,8-Di-O-methylellagic acid
[2239-88-5] [RN]
124590-36-9 [RN]
3,3???-Di-O-methylellagic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01280637 [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: 675.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 258.3±25.0 °C
    Index of Refraction: 1.713
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.52
    ACD/KOC (pH 5.5): 371.92
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 12.63
    ACD/KOC (pH 7.4): 170.74
    Polar Surface Area: 112 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 79.9±3.0 dyne/cm
    Molar Volume: 197.4±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-014  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  828.7
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.334E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -16.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4341
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7463  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9533
   Biowin6 (MITI Non-Linear Model):   0.8564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3473
 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):  5.92E-010 Pa (4.44E-012 mm Hg)
  Log Koa (Koawin est  ): 15.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+003 
       Octanol/air (Koa) model:  2.38E+003 
   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 =  19.8448 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.468 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    :  660.2
      Log Koc:  2.820 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.814E+014  hours   (2.423E+013 days)
    Half-Life from Model Lake : 6.343E+015  hours   (2.643E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.43e-006       12.9         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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