ChemSpider 2D Image | 1-{1-[2-(Diethylamino)ethyl]-2-(4-ethoxybenzyl)-1H-benzimidazol-5-yl}ethanone | C24H31N3O2

1-{1-[2-(Diethylamino)ethyl]-2-(4-ethoxybenzyl)-1H-benzimidazol-5-yl}ethanone

  • Molecular FormulaC24H31N3O2
  • Average mass393.522 Da
  • Monoisotopic mass393.241638 Da
  • ChemSpider ID24182

More details:

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

1-{1-[2-(Diethylamino)ethyl]-2-(4-ethoxybenzyl)-1H-benzimidazol-5-yl}ethanon [German] [ACD/IUPAC Name]
1-{1-[2-(Diethylamino)ethyl]-2-(4-ethoxybenzyl)-1H-benzimidazol-5-yl}ethanone [ACD/IUPAC Name]
1-{1-[2-(Diéthylamino)éthyl]-2-(4-éthoxybenzyl)-1H-benzimidazol-5-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
1-(2-(Diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl ketone
13406-60-5 [RN]
5-25-02-00277 [Beilstein]
5-acetyl-1-[2-(N',N'-diethylamino)ethyl]-2-(4-ethoxybenzyl)-1H-benzimidazole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4468889/
Ketone, 1-(2-(diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl

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

BRN 0769007 [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: 572.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.0±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 118.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 5.61
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 21.85
Polar Surface Area: 47 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 359.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  1.952
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5483
   Biowin2 (Non-Linear Model)     :   0.0809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9193  (months      )
   Biowin4 (Primary Survey Model) :   2.9783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0201
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4308
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  4.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.7748 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.334E+004
      Log Koc:  4.865 

 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 = 2.286 (BCF = 193.3)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+010  hours   (4.172E+008 days)
    Half-Life from Model Lake : 1.092E+011  hours   (4.551E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.000487        1.53         1000       
   Water     6.31            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  18              1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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