ChemSpider 2D Image | N-(1-Cyclohexyl-1H-benzimidazol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide | C23H22N4O2

N-(1-Cyclohexyl-1H-benzimidazol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide

  • Molecular FormulaC23H22N4O2
  • Average mass386.446 Da
  • Monoisotopic mass386.174286 Da
  • ChemSpider ID2248274

More details:

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

1H-Indole-3-acetamide, N-(1-cyclohexyl-1H-benzimidazol-5-yl)-α-oxo- [ACD/Index Name]
N-(1-Cyclohexyl-1H-benzimidazol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamid [German] [ACD/IUPAC Name]
N-(1-Cyclohexyl-1H-benzimidazol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide [ACD/IUPAC Name]
N-(1-Cyclohexyl-1H-benzimidazol-5-yl)-2-(1H-indol-3-yl)-2-oxoacétamide [French] [ACD/IUPAC Name]
MFCD03766848
N-(1-cyclohexyl-1H-1,3-benzodiazol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
N-(1-cyclohexylbenzimidazol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
N-(1-cyclohexylbenzimidazol-5-yl)-2-indol-3-yl-2-oxoacetamide

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

A2986/0125774 [DBID]
ZINC02503949 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.722
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 183.12
    ACD/KOC (pH 5.5): 1383.84
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.65
    ACD/KOC (pH 7.4): 1622.15
    Polar Surface Area: 80 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 279.5±7.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-016  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  0.05704
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.518E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -16.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7737
   Biowin2 (Non-Linear Model)     :   0.5529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1259
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1513
 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):  8.57E-011 Pa (6.43E-013 mm Hg)
  Log Koa (Koawin est  ): 20.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+004 
       Octanol/air (Koa) model:  6.22E+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 = 210.0003 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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    :  6.466E+004
      Log Koc:  4.811 

 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 = 2.639 (BCF = 435.8)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.455E+014  hours   (2.273E+013 days)
    Half-Life from Model Lake : 5.951E+015  hours   (2.479E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       4.51e-005       1.22         1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.4             8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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