ChemSpider 2D Image | N-{1-[1-(2-Methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}butanamide | C17H23N3O

N-{1-[1-(2-Methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}butanamide

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID2490833

More details:

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

Butanamide, N-[1-[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{1-[1-(2-Methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}butanamid [German] [ACD/IUPAC Name]
N-{1-[1-(2-Methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}butanamide [ACD/IUPAC Name]
N-{1-[1-(2-Méthyl-2-propén-1-yl)-1H-benzimidazol-2-yl]éthyl}butanamide [French] [ACD/IUPAC Name]
N-{1-[1-(2-Methylprop-2-en-1-yl)-1H-benzimidazol-2-yl]ethyl}butanamide
N-{[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl}butanamide
N-{1-[1-(2-Methyl-allyl)-1H-benzoimidazol-2-yl]-ethyl}-butyramide
N-{1-[1-(2-methylprop-2-enyl)-1H-benzimidazol-2-yl]ethyl}butanamide

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

MLS000044747 [DBID]
SMR000022686 [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: 495.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.7±26.8 °C
Index of Refraction: 1.567
Molar Refractivity: 86.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 112.69
ACD/KOC (pH 5.5): 980.12
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.25
ACD/KOC (pH 7.4): 1141.51
Polar Surface Area: 47 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 263.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  12.74
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.8385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1747
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3882
 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):  4.76E-006 Pa (3.57E-008 mm Hg)
  Log Koa (Koawin est  ): 12.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.63 
       Octanol/air (Koa) model:  1.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1716 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.13E+004
      Log Koc:  4.053 

 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 = 2.067 (BCF = 116.7)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.116E+007  hours   (2.965E+006 days)
    Half-Life from Model Lake : 7.763E+008  hours   (3.234E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00344         1.53         1000       
   Water     11.8            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement