ChemSpider 2D Image | 2-(4-Ethoxybenzyl)-N,N-diethyl-1-(3-methylbutyl)-1H-benzimidazole-5-carboxamide | C26H35N3O2

2-(4-Ethoxybenzyl)-N,N-diethyl-1-(3-methylbutyl)-1H-benzimidazole-5-carboxamide

  • Molecular FormulaC26H35N3O2
  • Average mass421.575 Da
  • Monoisotopic mass421.272919 Da
  • ChemSpider ID11217668

More details:

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

1H-Benzimidazole-5-carboxamide, 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)- [ACD/Index Name]
2-(4-Ethoxybenzyl)-N,N-diethyl-1-(3-methylbutyl)-1H-benzimidazol-5-carboxamid [German] [ACD/IUPAC Name]
2-(4-Ethoxybenzyl)-N,N-diethyl-1-(3-methylbutyl)-1H-benzimidazole-5-carboxamide [ACD/IUPAC Name]
2-(4-Éthoxybenzyl)-N,N-diéthyl-1-(3-méthylbutyl)-1H-benzimidazole-5-carboxamide [French] [ACD/IUPAC Name]
2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benzo[d]imidazole-5-carboxamide
CHEMBL471980
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471980/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 610.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.9±27.3 °C
Index of Refraction: 1.563
Molar Refractivity: 127.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4037.91
ACD/KOC (pH 5.5): 12289.19
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5270.24
ACD/KOC (pH 7.4): 16039.74
Polar Surface Area: 47 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 391.0±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.01102
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.119E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -10.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9436
   Biowin2 (Non-Linear Model)     :   0.9268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0803  (months      )
   Biowin4 (Primary Survey Model) :   3.4535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0199
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7773
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  1.68E+004 
   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 = 100.4090 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 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    :  3.323E+005
      Log Koc:  5.521 

 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 = 4.087 (BCF = 1.223e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+009  hours   (8.447E+007 days)
    Half-Life from Model Lake : 2.212E+010  hours   (9.215E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.0101          2.56         1000       
   Water     2.12            1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 4.92e+003 hr

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