ChemSpider 2D Image | Polyozellin | C22H14O10

Polyozellin

  • Molecular FormulaC22H14O10
  • Average mass438.341 Da
  • Monoisotopic mass438.058685 Da
  • ChemSpider ID338925

More details:






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

2,3,8,9-Tetrahydroxybenzo[b][1]benzofuro[2,3-f][1]benzofuran-6,12-diyl diacetate [ACD/IUPAC Name]
2,3,8,9-Tetrahydroxybenzo[b][1]benzofuro[2,3-f][1]benzofuran-6,12-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de 2,3,8,9-tétrahydroxybenzo[b][1]benzofuro[2,3-f][1]benzofurane-6,12-diyle [French] [ACD/IUPAC Name]
Dibenzo[d,d']benzo[1,2-b:4,5-b']difuran-2,3,6,8,9,12-hexol, 6,12-diacetate [ACD/Index Name]
Polyozellin

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

NCI60_024584 [DBID]
NSC670123 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 520.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 268.4±28.7 °C
Index of Refraction: 1.811
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.54
ACD/KOC (pH 5.5): 447.67
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 24.12
ACD/KOC (pH 7.4): 303.72
Polar Surface Area: 160 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 86.2±3.0 dyne/cm
Molar Volume: 260.5±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-017  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  0.1781
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -24.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6143
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9862  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7766
   Biowin6 (MITI Non-Linear Model):   0.4705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3178
 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):  4.81E-012 Pa (3.61E-014 mm Hg)
  Log Koa (Koawin est  ): 28.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+005 
       Octanol/air (Koa) model:  1.3E+016 
   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 =  87.9940 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 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    :  1.152E+006
      Log Koc:  6.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.864E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.721  hours  
  Kb Half-Life at pH 7:       9.050  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.425 (BCF = 266.1)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.308E+023  hours   (9.619E+021 days)
    Half-Life from Model Lake : 2.518E+024  hours   (1.049E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.86e-012       2.92         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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