ChemSpider 2D Image | N-{2-[5-(Butyrylamino)-1-methyl-1H-benzimidazol-2-yl]ethyl}cyclohexanecarboxamide | C21H30N4O2

N-{2-[5-(Butyrylamino)-1-methyl-1H-benzimidazol-2-yl]ethyl}cyclohexanecarboxamide

  • Molecular FormulaC21H30N4O2
  • Average mass370.488 Da
  • Monoisotopic mass370.236877 Da
  • ChemSpider ID4152964

More details:

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

Cyclohexanecarboxamide, N-[2-[1-methyl-5-[(1-oxobutyl)amino]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{2-[5-(Butyrylamino)-1-methyl-1H-benzimidazol-2-yl]ethyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{2-[5-(Butyrylamino)-1-methyl-1H-benzimidazol-2-yl]ethyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{2-[5-(Butyrylamino)-1-méthyl-1H-benzimidazol-2-yl]éthyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
876711-29-4 [RN]
AC1NM4PS
AGN-PC-0LKE3C
AKOS000667363
Cyclohexanecarboxylic acid [2-(5-butyrylamino-1-methyl-1H-benzoimidazol-2-yl)-ethyl]-amide
MCULE-4672319015
More...

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

BAS 10122314 [DBID]
ZINC02363086 [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: 687.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.7±26.8 °C
    Index of Refraction: 1.618
    Molar Refractivity: 106.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 142.89
    ACD/KOC (pH 5.5): 1053.86
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.05
    ACD/KOC (pH 7.4): 1718.82
    Polar Surface Area: 76 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 302.7±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-015  (Modified Grain method)
    Subcooled liquid VP: 2.75E-012 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):  3.551
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.011E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0461
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1971  (months      )
   Biowin4 (Primary Survey Model) :   3.6555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3495
 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):  3.67E-010 Pa (2.75E-012 mm Hg)
  Log Koa (Koawin est  ): 15.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+003 
       Octanol/air (Koa) model:  1.21E+003 
   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 = 145.8904 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 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    :  7.353E+004
      Log Koc:  4.866 

 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 = 2.111 (BCF = 129)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.076E+010  hours   (2.115E+009 days)
    Half-Life from Model Lake : 5.538E+011  hours   (2.307E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0276          1.76         1000       
   Water     11.8            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  1.48            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement