ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-4-(2-methyl-2-propanyl)benzamide | C17H23N3O

N-[3-(1H-Imidazol-1-yl)propyl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID2405030

More details:

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

Benzamide, 4-(1,1-dimethylethyl)-N-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
4-tert-butyl-N-(3-imidazol-1-ylpropyl)benzamide
4-tert-Butyl-N-(3-imidazol-1-yl-propyl)-benzamide
4-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]benzamide
4-TERT-BUTYL-N-[3-(IMIDAZOL-1-YL)PROPYL]BENZAMIDE
543712-12-5 [RN]
AC1MK7QQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/12974145 [DBID]
BAS 05947949 [DBID]
EU-0082577 [DBID]
TimTec1_007859 [DBID]
ZINC02747441 [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: 504.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.0±28.2 °C
    Index of Refraction: 1.556
    Molar Refractivity: 86.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 4.23
    ACD/KOC (pH 5.5): 37.40
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 89.14
    ACD/KOC (pH 7.4): 788.35
    Polar Surface Area: 47 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 269.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-010  (Modified Grain method)
    Subcooled liquid VP: 6.57E-008 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):  7.406
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.082E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -9.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.4811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2644
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8948
 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):  8.76E-006 Pa (6.57E-008 mm Hg)
  Log Koa (Koawin est  ): 12.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  1.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1898 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4295
      Log Koc:  3.633 

 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 = 2.279 (BCF = 190.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.104E+007  hours   (1.71E+006 days)
    Half-Life from Model Lake : 4.477E+008  hours   (1.865E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00331         4.83         1000       
   Water     11.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.95            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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