ChemSpider 2D Image | eckstolonol | C18H10O9


  • Molecular FormulaC18H10O9
  • Average mass370.267 Da
  • Monoisotopic mass370.032471 Da
  • ChemSpider ID8604642

More details:

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

[1,4]Benzodioxino[2,3-a]oxanthren-1,3,6,9,11-pentol [German] [ACD/IUPAC Name]
[1,4]Benzodioxino[2,3-a]oxanthrene-1,3,6,9,11-pentol [ACD/IUPAC Name]
[1,4]Benzodioxino[2,3-a]oxanthrène-1,3,6,9,11-pentol [French] [ACD/IUPAC Name]
Dibenzo[e,e']benzo[1,2-b:3,4-b']bis[1,4]dioxin-1,3,6,9,11-pentol [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 732.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 396.6±32.9 °C
Index of Refraction: 1.837
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 118.89
ACD/KOC (pH 5.5): 1060.07
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 51.76
ACD/KOC (pH 7.4): 461.47
Polar Surface Area: 138 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 120.7±3.0 dyne/cm
Molar Volume: 199.0±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-016  (Modified Grain method)
    Subcooled liquid VP: 8.7E-014 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):  1172
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.021E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -23.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7209
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8486
   Biowin6 (MITI Non-Linear Model):   0.6443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5486
 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):  1.16E-011 Pa (8.7E-014 mm Hg)
  Log Koa (Koawin est  ): 24.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+005 
       Octanol/air (Koa) model:  6.27E+011 
   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 = 516.3602 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.914 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1215.175049 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.358 Min
   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    :  1.753E+004
      Log Koc:  4.244 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.347E+022  hours   (9.78E+020 days)
    Half-Life from Model Lake :  2.56E+023  hours   (1.067E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.19e-011       0.0216       1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr


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