Found 37 results

Search term: MF = 'C_{21}H_{12}N_{2}O_{5}'
ChemSpider 2D Image | N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-3-nitrobenzamide | C21H12N2O5

N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-3-nitrobenzamide

  • Molecular FormulaC21H12N2O5
  • Average mass372.330 Da
  • Monoisotopic mass372.074615 Da
  • ChemSpider ID2121290

More details:

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

Benzamide, N-(9,10-dihydro-9,10-dioxo-2-anthracenyl)-3-nitro- [ACD/Index Name]
N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-3-nitrobenzamide [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydro-2-anthracényl)-3-nitrobenzamide [French] [ACD/IUPAC Name]

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

ZINC04984377 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.8±30.1 °C
Index of Refraction: 1.731
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 378.36
ACD/KOC (pH 5.5): 2437.05
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.33
ACD/KOC (pH 7.4): 2436.89
Polar Surface Area: 109 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 76.0±3.0 dyne/cm
Molar Volume: 249.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-014  (Modified Grain method)
    Subcooled liquid VP: 3.75E-011 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):  0.07115
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -15.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4891
   Biowin2 (Non-Linear Model)     :   0.0473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1076  (months      )
   Biowin4 (Primary Survey Model) :   3.3632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1307
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7794
 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):  5E-009 Pa (3.75E-011 mm Hg)
  Log Koa (Koawin est  ): 19.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  600 
       Octanol/air (Koa) model:  1.57E+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 =   5.7422 E-12 cm3/molecule-sec
      Half-Life =     1.863 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.352 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    :  470
      Log Koc:  2.672 

 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 = 1.439 (BCF = 27.49)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.978E+014  hours   (1.658E+013 days)
    Half-Life from Model Lake :  4.34E+015  hours   (1.808E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       5.8e-007        44.7         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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