ChemSpider 2D Image | TCMDC-124372 | C24H21N5O4

TCMDC-124372

  • Molecular FormulaC24H21N5O4
  • Average mass443.455 Da
  • Monoisotopic mass443.159363 Da
  • ChemSpider ID4162774

More details:

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

Benzamide, N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(4-morpholinyl)-3-nitro- [ACD/Index Name]
N-[4-(1H-Benzimidazol-2-yl)phenyl]-4-(4-morpholinyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(1H-Benzimidazol-2-yl)phenyl]-4-(4-morpholinyl)-3-nitrobenzamide [ACD/IUPAC Name]
N-[4-(1H-Benzimidazol-2-yl)phényl]-4-(4-morpholinyl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(morpholin-4-yl)-3-nitrobenzamide
TCMDC-124372
767316-53-0 [RN]
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
N-[4-(1H-Benzoimidazol-2-yl)-phenyl]-4-morpholin-4-yl-3-nitro-benzamide
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.79441417 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 194.34
ACD/KOC (pH 5.5): 1303.17
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.55
ACD/KOC (pH 7.4): 2183.00
Polar Surface Area: 116 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 314.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  762.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-018  (Modified Grain method)
    Subcooled liquid VP: 3.38E-015 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):  0.9869
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.031E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -17.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1111
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7319  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5822
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8077
 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):  4.51E-013 Pa (3.38E-015 mm Hg)
  Log Koa (Koawin est  ): 20.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E+006 
       Octanol/air (Koa) model:  2.04E+008 
   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 = 162.9271 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 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    :  1.222E+004
      Log Koc:  4.087 

 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 = 1.852 (BCF = 71.09)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+016  hours   (8.562E+014 days)
    Half-Life from Model Lake : 2.242E+017  hours   (9.341E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       8.44e-005       1.58         1000       
   Water     5.36            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.344           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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