ChemSpider 2D Image | MFCD00157867 | C21H13NO3

MFCD00157867

  • Molecular FormulaC21H13NO3
  • Average mass327.333 Da
  • Monoisotopic mass327.089539 Da
  • ChemSpider ID495862

More details:

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

52869-18-8 [RN]
Benzamide, N-(9,10-dihydro-9,10-dioxo-2-anthracenyl)- [ACD/Index Name]
MFCD00157867
N-(2-ANTHRAQUINONYL)BENZAMIDE
N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)benzamid [German] [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)benzamide [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydro-2-anthracényl)benzamide [French] [ACD/IUPAC Name]
N1-(9,10-dioxo-9,10-dihydroanthracen-2-yl)benzamide
Anthraquinone, 2-benzamido-
N-(9,10-dioxo-9,10-dihydroanthracen-2-yl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03997778 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 473.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 166.3±25.8 °C
Index of Refraction: 1.713
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 422.91
ACD/KOC (pH 5.5): 2639.22
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 422.91
ACD/KOC (pH 7.4): 2639.20
Polar Surface Area: 63 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 237.9±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  0.2281
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.743E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -13.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9436
   Biowin2 (Non-Linear Model)     :   0.8749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1990
   Biowin6 (MITI Non-Linear Model):   0.0507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4426
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  9.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2976 E-12 cm3/molecule-sec
      Half-Life =     1.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.6
      Log Koc:  2.610 

 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 = 1.580 (BCF = 37.98)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+012  hours   (6.122E+010 days)
    Half-Life from Model Lake : 1.603E+013  hours   (6.678E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       7e-006          35.2         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.88            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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