ChemSpider 2D Image | MFCD00156871 | C19H12O2

MFCD00156871

  • Molecular FormulaC19H12O2
  • Average mass272.297 Da
  • Monoisotopic mass272.083740 Da
  • ChemSpider ID203029

More details:






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

10-Methyl-7,12-tetraphendion [German] [ACD/IUPAC Name]
10-Methyl-7,12-tetraphenedione [ACD/IUPAC Name]
10-Méthyl-7,12-tétraphènedione [French] [ACD/IUPAC Name]
145958-83-4 [RN]
7,12-DIHYDRO-10-METHYLBENZ(A)ANTHRACENE-7,12-DIONE
Benz[a]anthracene-7,12-dione, 10-methyl- [ACD/Index Name]
MFCD00156871
10-Methyltetraphene-7,12-dione
7-methyl-5,10-dihydrotetraphene-5,10-dione
https://mcule.com/MCULE-5933919833

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

NSC30869 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 184.7±22.9 °C
Index of Refraction: 1.704
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2788.39
ACD/KOC (pH 5.5): 10180.73
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2788.39
ACD/KOC (pH 7.4): 10180.73
Polar Surface Area: 34 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 209.5±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.06469
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.643E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -7.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6862
   Biowin2 (Non-Linear Model)     :   0.2338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1783
 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):  8.2E-005 Pa (6.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3914 E-12 cm3/molecule-sec
      Half-Life =     1.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3410
      Log Koc:  3.533 

 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 = 2.362 (BCF = 230.2)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+006  hours   (1.177E+005 days)
    Half-Life from Model Lake : 3.082E+007  hours   (1.284E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00554         24.7         1000       
   Water     7.82            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  20.8            8.1e+003     0          
     Persistence Time: 2.29e+003 hr




                    

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