ChemSpider 2D Image | MFCD00019169 | C16H12O2

MFCD00019169

  • Molecular FormulaC16H12O2
  • Average mass236.265 Da
  • Monoisotopic mass236.083725 Da
  • ChemSpider ID66343

More details:






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

1,4-Dimethyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Dimethyl-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Diméthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-dimethylanthra-9,10-quinone
1,4-DIMETHYLANTHRAQUINONE
1,4-DIMETHYL-ANTHRAQUINONE
1519-36-4 [RN]
9,10-Anthracenedione, 1,4-dimethyl- [ACD/Index Name]
Anthraquinone, 1,4-dimethyl-
MFCD00019169
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04284416 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.0±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: 157.4±25.7 °C
Index of Refraction: 1.632
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 777.52
ACD/KOC (pH 5.5): 4081.04
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 777.52
ACD/KOC (pH 7.4): 4081.04
Polar Surface Area: 34 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 191.6±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    MP  (exp database):  140.5 deg C
    Subcooled liquid VP: 1.74E-005 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):  0.3535
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7581
   Biowin2 (Non-Linear Model)     :   0.4755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3769
   Biowin6 (MITI Non-Linear Model):   0.2153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2638
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.0428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4188 E-12 cm3/molecule-sec
      Half-Life =     3.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0692 (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 = 1.878 (BCF = 75.51)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+005  hours   (9689 days)
    Half-Life from Model Lake : 2.537E+006  hours   (1.057E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0274          75.1         1000       
   Water     10.3            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.71            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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