ChemSpider 2D Image | N-{2-[1-(4-Phenoxybutyl)-1H-benzimidazol-2-yl]ethyl}acetamide | C21H25N3O2

N-{2-[1-(4-Phenoxybutyl)-1H-benzimidazol-2-yl]ethyl}acetamide

  • Molecular FormulaC21H25N3O2
  • Average mass351.442 Da
  • Monoisotopic mass351.194672 Da
  • ChemSpider ID2261248

More details:

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

Acetamide, N-[2-[1-(4-phenoxybutyl)-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{2-[1-(4-Phenoxybutyl)-1H-benzimidazol-2-yl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[1-(4-Phenoxybutyl)-1H-benzimidazol-2-yl]ethyl}acetamide [ACD/IUPAC Name]
N-{2-[1-(4-Phénoxybutyl)-1H-benzimidazol-2-yl]éthyl}acétamide [French] [ACD/IUPAC Name]
N-{2-[1-(4-Phenoxy-butyl)-1H-benzoimidazol-2-yl]-ethyl}-acetamide
876883-71-5 [RN]
N-(2-(1-(4-phenoxybutyl)-1H-benzo[d]imidazol-2-yl)ethyl)acetamide
N-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]acetamide
N-{2-[1-(4-phenoxybutyl)-1H-1,3-benzodiazol-2-yl]ethyl}acetamide
N-{2-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl}acetamide

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

BAS 11136570 [DBID]
ZINC04385688 [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: 618.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.6±27.3 °C
Index of Refraction: 1.589
Molar Refractivity: 103.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 219.08
ACD/KOC (pH 5.5): 1325.68
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 464.60
ACD/KOC (pH 7.4): 2811.36
Polar Surface Area: 56 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 308.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.52E-010 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):  2.301
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -11.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1050
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2659
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 15.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  1.59E+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 = 136.0101 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 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    :  7.12E+004
      Log Koc:  4.852 

 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 = 2.385 (BCF = 242.6)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.836E+010  hours   (1.182E+009 days)
    Half-Life from Model Lake : 3.094E+011  hours   (1.289E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00162         1.89         1000       
   Water     11              900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.67            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement