ChemSpider 2D Image | [1,3]Dioxolo[6,7]anthra[2,3-d][1,3]dioxole-5,11-dione | C16H8O6

[1,3]Dioxolo[6,7]anthra[2,3-d][1,3]dioxole-5,11-dione

  • Molecular FormulaC16H8O6
  • Average mass296.231 Da
  • Monoisotopic mass296.032074 Da
  • ChemSpider ID9077787

More details:

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

[1,3]Dioxolo[6,7]anthra[2,3-d][1,3]dioxol-5,11-dion [German] [ACD/IUPAC Name]
[1,3]Dioxolo[6,7]anthra[2,3-d][1,3]dioxole-5,11-dione [ACD/IUPAC Name]
[1,3]Dioxolo[6,7]anthra[2,3-d][1,3]dioxole-5,11-dione [French] [ACD/IUPAC Name]
1,3-Dioxolo[6,7]anthra[2,3-d][1,3]dioxole-5,11-dione [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 580.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 262.4±30.2 °C
Index of Refraction: 1.711
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.63
ACD/KOC (pH 5.5): 601.89
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.63
ACD/KOC (pH 7.4): 601.89
Polar Surface Area: 71 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 181.4±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    Subcooled liquid VP: 7.91E-007 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):  450.3
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52992 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -12.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6681
   Biowin2 (Non-Linear Model)     :   0.7680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7228
   Biowin6 (MITI Non-Linear Model):   0.6049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2926
 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):  0.000105 Pa (7.91E-007 mm Hg)
  Log Koa (Koawin est  ): 14.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  89.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5229 E-12 cm3/molecule-sec
      Half-Life =     0.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.7
      Log Koc:  1.196 

 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 = -0.231 (BCF = 0.5873)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.986E+011  hours   (1.244E+010 days)
    Half-Life from Model Lake : 3.258E+012  hours   (1.357E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       8.68e-008       22.3         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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