ChemSpider 2D Image | N-[(1-Isobutyl-1H-benzimidazol-2-yl)methyl]butanamide | C16H23N3O

N-[(1-Isobutyl-1H-benzimidazol-2-yl)methyl]butanamide

  • Molecular FormulaC16H23N3O
  • Average mass273.373 Da
  • Monoisotopic mass273.184113 Da
  • ChemSpider ID3320321

More details:

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

Butanamide, N-[[1-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
N-[(1-Isobutyl-1H-benzimidazol-2-yl)methyl]butanamid [German] [ACD/IUPAC Name]
N-[(1-Isobutyl-1H-benzimidazol-2-yl)methyl]butanamide [ACD/IUPAC Name]
N-[(1-Isobutyl-1H-benzimidazol-2-yl)méthyl]butanamide [French] [ACD/IUPAC Name]
850920-70-6 [RN]
N-(1-Isobutyl-1H-benzoimidazol-2-ylmethyl)-butyramide
N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]butanamide
N-{[1-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl}butanamide
N-{[1-(2-methylpropyl)benzimidazol-2-yl]methyl}butanamide

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

ZINC01927049 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±24.0 °C
Index of Refraction: 1.571
Molar Refractivity: 81.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 61.40
ACD/KOC (pH 5.5): 614.66
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.87
ACD/KOC (pH 7.4): 799.58
Polar Surface Area: 47 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 248.1±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-010  (Modified Grain method)
    Subcooled liquid VP: 5.54E-008 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):  33.47
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.018E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8275
   Biowin2 (Non-Linear Model)     :   0.8603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1014
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4474
 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):  7.39E-006 Pa (5.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.3250 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6833
      Log Koc:  3.835 

 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 = 1.751 (BCF = 56.3)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.135E+007  hours   (3.39E+006 days)
    Half-Life from Model Lake : 8.874E+008  hours   (3.698E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00201         2.39         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.424           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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