ChemSpider 2D Image | N-[2-(1-Benzyl-1H-benzimidazol-2-yl)ethyl]acetamide | C18H19N3O

N-[2-(1-Benzyl-1H-benzimidazol-2-yl)ethyl]acetamide

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID834969

More details:






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

Acetamide, N-[2-[1-(phenylmethyl)-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-[2-(1-Benzyl-1H-benzimidazol-2-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(1-Benzyl-1H-benzimidazol-2-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(1-Benzyl-1H-benzimidazol-2-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
N-(2-(1-benzyl-1H-benzo[d]imidazol-2-yl)ethyl)acetamide
N-[2-(1-Benzyl-1H-benzoimidazol-2-yl)-ethyl]-acetamide
N-[2-(1-benzylbenzimidazol-2-yl)ethyl]acetamide
N-{2-[1-benzylbenzimidazol-2-yl]ethyl}acetamide

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

A3560/0150987 [DBID]
IFLab1_006327 [DBID]
MLS000103460 [DBID]
SMR000017353 [DBID]
ZINC00572730 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 579.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.0±28.2 °C
Index of Refraction: 1.616
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 50.29
ACD/KOC (pH 5.5): 515.05
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.58
ACD/KOC (pH 7.4): 753.58
Polar Surface Area: 47 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 253.4±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-011  (Modified Grain method)
    Subcooled liquid VP: 4.05E-009 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):  36.83
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.819E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -10.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0008
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0216
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5552
 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):  5.4E-007 Pa (4.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6946 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.705E+004
      Log Koc:  4.432 

 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 = 1.610 (BCF = 40.69)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.256E+009  hours   (1.357E+008 days)
    Half-Life from Model Lake : 3.552E+010  hours   (1.48E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000775        2.4          1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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