Found 20 results

Search term: MF = 'C_{17}H_{8}O_{4}'
ChemSpider 2D Image | 11H-Benzo[b]xanthene-6,11,12-trione | C17H8O4

11H-Benzo[b]xanthene-6,11,12-trione

  • Molecular FormulaC17H8O4
  • Average mass276.243 Da
  • Monoisotopic mass276.042267 Da
  • ChemSpider ID9992864

More details:

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

11H-Benzo[b]xanthen-6,11,12-trion [German] [ACD/IUPAC Name]
11H-Benzo[b]xanthene-6,11,12-trione [ACD/Index Name] [ACD/IUPAC Name]
11H-Benzo[b]xanthène-6,11,12-trione [French] [ACD/IUPAC Name]
11,12-DIHYDRO-6H-5-OXATETRACENE-6,11,12-TRIONE
5-OXATETRACENE-6,11,12-TRIONE
89140-98-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 431.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 194.0±28.8 °C
Index of Refraction: 1.712
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.36
ACD/KOC (pH 5.5): 599.70
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.36
ACD/KOC (pH 7.4): 599.70
Polar Surface Area: 60 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 184.0±5.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-009  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  147.6
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7684
   Biowin2 (Non-Linear Model)     :   0.4938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5045
   Biowin6 (MITI Non-Linear Model):   0.3396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9250
 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):  5.91E-005 Pa (4.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  8.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0683 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  791.8
      Log Koc:  2.899 

 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 = 0.315 (BCF = 2.064)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.347E+009  hours   (2.228E+008 days)
    Half-Life from Model Lake : 5.833E+010  hours   (2.43E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       5.45e-006       7.72         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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