ChemSpider 2D Image | TCMDC-123720 | C25H24N4O2

TCMDC-123720

  • Molecular FormulaC25H24N4O2
  • Average mass412.484 Da
  • Monoisotopic mass412.189911 Da
  • ChemSpider ID1067176

More details:

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

Benzamide, N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[(2,2-dimethyl-1-oxopropyl)amino]- [ACD/Index Name]
N-[3-(1H-Benzimidazol-2-yl)phenyl]-4-[(2,2-dimethylpropanoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-2-yl)phenyl]-4-[(2,2-dimethylpropanoyl)amino]benzamide [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-2-yl)phényl]-4-[(2,2-diméthylpropanoyl)amino]benzamide [French] [ACD/IUPAC Name]
TCMDC-123720
MMV665879
N-[3-(1H-Benzoimidazol-2-yl)-phenyl]-4-(2,2-dimethyl-propionylamino)-benzamide
N-{4-[N-(3-benzimidazol-2-ylphenyl)carbamoyl]phenyl}-2,2-dimethylpropanamide

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

ZINC01085677 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.281735117 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 444.58
ACD/KOC (pH 5.5): 2449.21
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.82
ACD/KOC (pH 7.4): 3590.87
Polar Surface Area: 87 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 321.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-019  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.6975
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.937E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -14.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7875
   Biowin2 (Non-Linear Model)     :   0.6923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9671  (months      )
   Biowin4 (Primary Survey Model) :   3.5100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0943
   Biowin6 (MITI Non-Linear Model):   0.0033
 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):  3.56E-013 Pa (2.67E-015 mm Hg)
  Log Koa (Koawin est  ): 19.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+006 
       Octanol/air (Koa) model:  3.27E+006 
   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 =  97.0211 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 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    :  5.435E+004
      Log Koc:  4.735 

 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 = 2.514 (BCF = 326.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.388E+013  hours   (1.828E+012 days)
    Half-Life from Model Lake : 4.787E+014  hours   (1.994E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0403          2.64         1000       
   Water     10.9            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  4.95            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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