ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-2-[(4-methylbenzoyl)amino]benzamide | C21H22N4O2

N-[3-(1H-Imidazol-1-yl)propyl]-2-[(4-methylbenzoyl)amino]benzamide

  • Molecular FormulaC21H22N4O2
  • Average mass362.425 Da
  • Monoisotopic mass362.174286 Da
  • ChemSpider ID2386578

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

Benzamide, N-[3-(1H-imidazol-1-yl)propyl]-2-[(4-methylbenzoyl)amino]- [ACD/Index Name]
N-[3-(1H-Imidazol-1-yl)propyl]-2-[(4-methylbenzoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-2-[(4-methylbenzoyl)amino]benzamide [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-2-[(4-méthylbenzoyl)amino]benzamide [French] [ACD/IUPAC Name]
424810-92-4 [RN]
N-(2-{[3-(1H-IMIDAZOL-1-YL)PROPYL]CARBAMOYL}PHENYL)-4-METHYLBENZAMIDE
N-(2-{[3-(IMIDAZOL-1-YL)PROPYL]CARBAMOYL}PHENYL)-4-METHYLBENZAMIDE
N-(3-imidazol-1-ylpropyl)-2-[(4-methylbenzoyl)amino]benzamide
N-(3-imidazolylpropyl){2-[(4-methylphenyl)carbonylamino]phenyl}carboxamide
N-[3-(1H-imidazol-1-yl)propyl]-2-(4-methylbenzamido)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01816754 [DBID]
ZINC02944361 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 106.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 2.08
    ACD/KOC (pH 5.5): 22.52
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 43.84
    ACD/KOC (pH 7.4): 474.40
    Polar Surface Area: 76 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 303.6±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-015  (Modified Grain method)
    Subcooled liquid VP: 2.85E-012 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):  2.774
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.550E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -12.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0500
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2150  (months      )
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1673
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6432
 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):  3.8E-010 Pa (2.85E-012 mm Hg)
  Log Koa (Koawin est  ): 16.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E+003 
       Octanol/air (Koa) model:  1.1E+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 =  64.8671 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.979 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    :  2184
      Log Koc:  3.339 

 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 = 2.252 (BCF = 178.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.012E+011  hours   (1.255E+010 days)
    Half-Life from Model Lake : 3.286E+012  hours   (1.369E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00991         3.96         1000       
   Water     9.17            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.81            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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