ChemSpider 2D Image | N-[1-methyl-5-(4-methylphenyl)-2-imidazolyl]-4-oxo-4-(1-piperidinyl)butanamide | C20H26N4O2

N-[1-methyl-5-(4-methylphenyl)-2-imidazolyl]-4-oxo-4-(1-piperidinyl)butanamide

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID562117

More details:






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

1-Piperidinebutanamide, N-[1-methyl-5-(4-methylphenyl)-1H-imidazol-2-yl]-γ-oxo- [ACD/Index Name]
N-[1-Methyl-5-(4-methylphenyl)-1H-imidazol-2-yl]-4-oxo-4-(1-piperidinyl)butanamid [German] [ACD/IUPAC Name]
N-[1-Methyl-5-(4-methylphenyl)-1H-imidazol-2-yl]-4-oxo-4-(1-piperidinyl)butanamide [ACD/IUPAC Name]
N-[1-Méthyl-5-(4-méthylphényl)-1H-imidazol-2-yl]-4-oxo-4-(1-pipéridinyl)butanamide [French] [ACD/IUPAC Name]
N-[1-methyl-5-(4-methylphenyl)-2-imidazolyl]-4-oxo-4-(1-piperidinyl)butanamide
4-keto-N-[1-methyl-5-(p-tolyl)imidazol-2-yl]-4-piperidino-butyramide
cid_647262
N-(1-Methyl-5-p-tolyl-1H-imidazol-2-yl)-4-oxo-4-piperidin-1-yl-butyramide
N-[1-methyl-5-(4-methylphenyl)-1H-imidazol-2-yl]-4-oxo-4-(piperidin-1-yl)butanamide
N-[1-METHYL-5-(4-METHYLPHENYL)IMIDAZOL-2-YL]-4-OXO-4-(PIPERIDIN-1-YL)BUTANAMIDE

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

BAS 11101837 [DBID]
MLS000027293 [DBID]
SMR000015369 [DBID]
ZINC00819489 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 13.93
ACD/KOC (pH 5.5): 163.82
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.21
ACD/KOC (pH 7.4): 519.95
Polar Surface Area: 67 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 292.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
    Subcooled liquid VP: 4.38E-011 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):  12.66
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.942E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0538
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2326  (months      )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1913
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7762
 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):  5.84E-009 Pa (4.38E-011 mm Hg)
  Log Koa (Koawin est  ): 15.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  514 
       Octanol/air (Koa) model:  638 
   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 =  71.2640 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.801 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    :  4778
      Log Koc:  3.679 

 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 = 1.701 (BCF = 50.22)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.889E+010  hours   (3.704E+009 days)
    Half-Life from Model Lake : 9.698E+011  hours   (4.041E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00223         3.6          1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.344           1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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