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ChemSpider 2D Image | N-Benzyl-N'-(9,10-dioxo-9,10-dihydro-2-anthracenyl)ethanediamide | C23H16N2O4


  • Molecular FormulaC23H16N2O4
  • Average mass384.384 Da
  • Monoisotopic mass384.110992 Da
  • ChemSpider ID50935

More details:

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

Ethanediamide, N1-(9,10-dihydro-9,10-dioxo-2-anthracenyl)-N2-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N'-(9,10-dioxo-9,10-dihydro-2-anthracenyl)ethandiamid [German] [ACD/IUPAC Name]
N-Benzyl-N'-(9,10-dioxo-9,10-dihydro-2-anthracenyl)ethanediamide [ACD/IUPAC Name]
N-Benzyl-N'-(9,10-dioxo-9,10-dihydro-2-anthracényl)éthanediamide [French] [ACD/IUPAC Name]
92573-43-8 [RN]
Ethanediamide, N-(9,10-dihydro-9,10-dioxo-2-anthracenyl)-N'-(phenylmethyl)-
Oxamide, N-(2-anthraquinonyl)-N'-benzyl-

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.35
ACD/KOC (pH 5.5): 1234.78
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.87
ACD/KOC (pH 7.4): 1230.76
Polar Surface Area: 92 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 275.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-016  (Modified Grain method)
    Subcooled liquid VP: 7.76E-013 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):  0.4176
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.435E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -16.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1266
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2183  (months      )
   Biowin4 (Primary Survey Model) :   3.6645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1002
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0178
 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):  1.03E-010 Pa (7.76E-013 mm Hg)
  Log Koa (Koawin est  ): 19.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+004 
       Octanol/air (Koa) model:  1.43E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3145 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.099 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    :  196.3
      Log Koc:  2.293 

 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 = 1.031 (BCF = 10.74)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.249E+015  hours   (5.204E+013 days)
    Half-Life from Model Lake : 1.363E+016  hours   (5.678E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.12e-005       8.2          1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr


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