ChemSpider 2D Image | N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-4-methylbenzamide | C22H15NO3

N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-4-methylbenzamide

  • Molecular FormulaC22H15NO3
  • Average mass341.359 Da
  • Monoisotopic mass341.105194 Da
  • ChemSpider ID2710801

More details:

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

Benzamide, N-(9,10-dihydro-9,10-dioxo-1-anthracenyl)-4-methyl- [ACD/Index Name]
N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-4-methylbenzamid [German] [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-4-methylbenzamide [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydro-1-anthracényl)-4-méthylbenzamide [French] [ACD/IUPAC Name]
75534-81-5 [RN]
MFCD00363394
N-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-4-methylbenzamide
N-(9,10-Dioxo-9,10-dihydro-anthracen-1-yl)-4-methyl-benzamide
N-(9,10-dioxoanthracen-1-yl)-4-methylbenzamide
N-(9,10-dioxoanthryl)(4-methylphenyl)carboxamide

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

EU-0049769 [DBID]
ZINC03906518 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.8±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 167.8±28.6 °C
    Index of Refraction: 1.698
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1106.99
    ACD/KOC (pH 5.5): 5255.30
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1106.99
    ACD/KOC (pH 7.4): 5255.28
    Polar Surface Area: 63 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 254.2±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-012  (Modified Grain method)
    Subcooled liquid VP: 5.25E-010 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):  0.008348
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -13.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8635
   Biowin2 (Non-Linear Model)     :   0.6280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9371
 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):  7E-008 Pa (5.25E-010 mm Hg)
  Log Koa (Koawin est  ): 19.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  3.3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2963 E-12 cm3/molecule-sec
      Half-Life =     1.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.9
      Log Koc:  2.829 

 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 = 2.799 (BCF = 629.7)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+012  hours   (5.67E+010 days)
    Half-Life from Model Lake : 1.484E+013  hours   (6.185E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       1.02e-005       24.9         1000       
   Water     4.73            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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