ChemSpider 2D Image | MFCD00009932 | C16H12O4

MFCD00009932

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID90871

More details:






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

1,4-Dihydroxy-2,3-dimethyl-9,10-anthracenedione
1,4-Dihydroxy-2,3-dimethyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Dihydroxy-2,3-dimethyl-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Dihydroxy-2,3-diméthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-dihydroxy-2,3-dimethylanthra-9,10-quinone
2,3-DIMETHYLQUINIZARIN
25060-18-8 [RN]
9,10-Anthracenedione, 1,4-dihydroxy-2,3-dimethyl- [ACD/Index Name]
Anthraquinone, 1,4-dihydroxy-2,3-dimethyl-
MFCD00009932
More...

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

255203_ALDRICH [DBID]
CBDivE_016288 [DBID]
NSC321275 [DBID]
ZINC04529082 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 526.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.5±26.6 °C
Index of Refraction: 1.691
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2490.78
ACD/KOC (pH 5.5): 9381.66
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1969.83
ACD/KOC (pH 7.4): 7419.44
Polar Surface Area: 75 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 188.5±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  0.2778
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.402E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -8.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9744
   Biowin2 (Non-Linear Model)     :   0.7798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3938
   Biowin6 (MITI Non-Linear Model):   0.1854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9115
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5136 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1417
      Log Koc:  3.151 

 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 = 2.335 (BCF = 216.3)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+007  hours   (6.018E+005 days)
    Half-Life from Model Lake : 1.576E+008  hours   (6.565E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0341          8.7          1000       
   Water     8.45            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  20.6            8.1e+003     0          
     Persistence Time: 2.11e+003 hr




                    

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