ChemSpider 2D Image | N-{2-[1-(3-Methylbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide | C19H21N3O

N-{2-[1-(3-Methylbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID2260680

More details:

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

Acetamide, N-[2-[1-[(3-methylphenyl)methyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{2-[1-(3-Methylbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[1-(3-Methylbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide [ACD/IUPAC Name]
N-{2-[1-(3-Méthylbenzyl)-1H-benzimidazol-2-yl]éthyl}acétamide [French] [ACD/IUPAC Name]
N-{2-[1-(3-Methyl-benzyl)-1H-benzoimidazol-2-yl]-ethyl}-acetamide
N-(2-{1-[(3-methylphenyl)methyl]benzimidazol-2-yl}ethyl)acetamide
N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide

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

BAS 11136544 [DBID]
ZINC04385672 [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: 586.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±28.2 °C
Index of Refraction: 1.609
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 102.78
ACD/KOC (pH 5.5): 852.17
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.64
ACD/KOC (pH 7.4): 1282.12
Polar Surface Area: 47 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 268.7±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  10.4
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.550E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9207
   Biowin2 (Non-Linear Model)     :   0.9234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0301
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0497
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  62.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6341 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.381E+004
      Log Koc:  4.642 

 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 = 2.031 (BCF = 107.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.019E+009  hours   (1.258E+008 days)
    Half-Life from Model Lake : 3.294E+010  hours   (1.372E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00165         2.24         1000       
   Water     11.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.949           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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