ChemSpider 2D Image | MFCD00028934 | C14H6O4

MFCD00028934

  • Molecular FormulaC14H6O4
  • Average mass238.195 Da
  • Monoisotopic mass238.026611 Da
  • ChemSpider ID120871

More details:






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

1,4,9,10-Anthracenetetrone [ACD/Index Name] [ACD/IUPAC Name]
1,4,9,10-Anthracènetétrone [French] [ACD/IUPAC Name]
1,4,9,10-anthracenetetrone|1,4,9,10-ANTHRACENETETRAONE
1,4,9,10-Anthracentetron [German] [ACD/IUPAC Name]
1709-63-3 [RN]
Anthracene-1,4,9,10-tetrone
MFCD00028934
"ANTHRACENE-1,4,9,10-TETRONE"
1,4,9,10-ANTHRACENETETRAONE
1,4,9,10-Anthradiquinone
More...

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

NCI60_001417 [DBID]
NSC174128 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 421.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 179.3±14.4 °C
Index of Refraction: 1.678
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.97
ACD/KOC (pH 5.5): 139.74
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 139.74
Polar Surface Area: 68 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 158.0±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.14E-006 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):  4575
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.82 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.857E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -14.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6615
   Biowin2 (Non-Linear Model)     :   0.1010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5197
   Biowin6 (MITI Non-Linear Model):   0.3824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2602
 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):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6559 E-12 cm3/molecule-sec
      Half-Life =     2.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.7
      Log Koc:  2.706 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.323E+013  hours   (9.679E+011 days)
    Half-Life from Model Lake : 2.534E+014  hours   (1.056E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.65e-010       32.4         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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