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ChemSpider 2D Image | N-{3-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]propyl}butanamide | C22H27N3O

N-{3-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]propyl}butanamide

  • Molecular FormulaC22H27N3O
  • Average mass349.469 Da
  • Monoisotopic mass349.215424 Da
  • ChemSpider ID3941918

More details:

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

Butanamide, N-[3-[1-[(4-methylphenyl)methyl]-1H-benzimidazol-2-yl]propyl]- [ACD/Index Name]
N-{3-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]propyl}butanamid [German] [ACD/IUPAC Name]
N-{3-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]propyl}butanamide [ACD/IUPAC Name]
N-{3-[1-(4-Méthylbenzyl)-1H-benzimidazol-2-yl]propyl}butanamide [French] [ACD/IUPAC Name]
N-(3-{1-[(4-methylphenyl)methyl]benzimidazol-2-yl}propyl)butanamide
N-[3-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]propyl]butanamide
N-{3-[1-(4-Methyl-benzyl)-1H-benzoimidazol-2-yl]-propyl}-butyramide

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

ZINC05545873 [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: 609.3±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.3±29.6 °C
Index of Refraction: 1.589
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 827.44
ACD/KOC (pH 5.5): 3558.17
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1550.34
ACD/KOC (pH 7.4): 6666.82
Polar Surface Area: 47 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 316.9±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-013  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.3222
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -10.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9007
   Biowin2 (Non-Linear Model)     :   0.8689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2230  (months      )
   Biowin4 (Primary Survey Model) :   3.4119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0070
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9717
 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):  3.45E-008 Pa (2.59E-010 mm Hg)
  Log Koa (Koawin est  ): 15.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.9 
       Octanol/air (Koa) model:  791 
   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 = 114.1696 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 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    :  2.88E+005
      Log Koc:  5.459 

 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 = 3.165 (BCF = 1464)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+009  hours   (5.729E+007 days)
    Half-Life from Model Lake :   1.5E+010  hours   (6.25E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0124          2.25         1000       
   Water     6.8             1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  21.7            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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