ChemSpider 2D Image | 3,4,3'-Tri-O-methylellagic acid | C17H12O8

3,4,3'-Tri-O-methylellagic acid

  • Molecular FormulaC17H12O8
  • Average mass344.272 Da
  • Monoisotopic mass344.053223 Da
  • ChemSpider ID4445154

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-hydroxy-3,7,8-trimethoxy-
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-hydroxy-3,7,8-trimethoxy- [ACD/Index Name]
1617-49-8 [RN]
2-Hydroxy-3,7,8-trimethoxychromeno[5,4,3-cde]chromen-5,10-dion [German] [ACD/IUPAC Name]
2-Hydroxy-3,7,8-trimethoxychromeno[5,4,3-cde]chromene-5,10-dione [ACD/IUPAC Name]
2-Hydroxy-3,7,8-triméthoxychroméno[5,4,3-cde]chromène-5,10-dione [French] [ACD/IUPAC Name]
3,4,3'-Tri-O-methylellagic acid
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione,2-hydroxy-3,7,8-trimethoxy-
[1617-49-8] [RN]
124590-38-1 [RN]
More...

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

C10836 [DBID]
NSC 333299 [DBID]
NSC333299 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 630.0±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: 237.5±25.0 °C
    Index of Refraction: 1.658
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.52
    ACD/KOC (pH 5.5): 873.31
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 53.76
    ACD/KOC (pH 7.4): 518.68
    Polar Surface Area: 101 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 222.9±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-013  (Modified Grain method)
    Subcooled liquid VP: 7.7E-011 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):  1355
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4435
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6008  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0800  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0430
   Biowin6 (MITI Non-Linear Model):   0.9033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3650
 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):  1.03E-008 Pa (7.7E-011 mm Hg)
  Log Koa (Koawin est  ): 12.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  292 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3583 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.394 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    :  1276
      Log Koc:  3.106 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+012  hours   (4.352E+010 days)
    Half-Life from Model Lake :  1.14E+013  hours   (4.748E+011 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       0.000269        14.8         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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