ChemSpider 2D Image | N-{(2S)-4-Methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole-1-carboxamide | C21H31N5O2

N-{(2S)-4-Methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole-1-carboxamide

  • Molecular FormulaC21H31N5O2
  • Average mass385.503 Da
  • Monoisotopic mass385.247772 Da
  • ChemSpider ID6022802

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Imidazo[1,2-a]benzimidazole-1-carboxamide, 2,3-dihydro-N-[(1S)-3-methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]- [ACD/Index Name]
N-{(2S)-4-Methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-carboxamid [German] [ACD/IUPAC Name]
N-{(2S)-4-Methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole-1-carboxamide [ACD/IUPAC Name]
N-{(2S)-4-Méthyl-1-[(3-méthylbutyl)amino]-1-oxo-2-pentanyl}-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole-1-carboxamide [French] [ACD/IUPAC Name]
1173687-43-8 [RN]
N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
N-{(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole-1-carboxamide

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

ZINC05487053 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 109.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 15.52
    ACD/KOC (pH 5.5): 149.13
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 86.76
    ACD/KOC (pH 7.4): 833.79
    Polar Surface Area: 79 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 311.8±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.2793
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.650E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -13.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7742
   Biowin2 (Non-Linear Model)     :   0.5562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2379
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0914
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 18.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  1.12E+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 = 233.6324 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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    :  4.547E+004
      Log Koc:  4.658 

 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 = 3.023 (BCF = 1055)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.09E+012  hours   (1.288E+011 days)
    Half-Life from Model Lake : 3.371E+013  hours   (1.405E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.000363        1.1          1000       
   Water     8.9             900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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