ChemSpider 2D Image | 2-[(2,2-Dimethylpropanoyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide | C18H24N4O2

2-[(2,2-Dimethylpropanoyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

  • Molecular FormulaC18H24N4O2
  • Average mass328.409 Da
  • Monoisotopic mass328.189911 Da
  • ChemSpider ID2203151

More details:

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

2-[(2,2-Dimethylpropanoyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamid [German] [ACD/IUPAC Name]
2-[(2,2-Dimethylpropanoyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide [ACD/IUPAC Name]
2-[(2,2-Diméthylpropanoyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(2,2-dimethyl-1-oxopropyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
2-(2,2-dimethylpropanoylamino)-N-(3-imidazol-1-ylpropyl)benzamide
2-(2,2-Dimethyl-propionylamino)-N-(3-imidazol-1-yl-propyl)-benzamide
510724-13-7 [RN]
N-{2-[N-(3-imidazolylpropyl)carbamoyl]phenyl}-2,2-dimethylpropanamide

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

BAS 04894260 [DBID]
ZINC02221086 [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: 623.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.8±27.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.01
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 20.43
    ACD/KOC (pH 7.4): 274.58
    Polar Surface Area: 76 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 287.6±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  20.83
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.116E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.8813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1529  (months      )
   Biowin4 (Primary Survey Model) :   3.6313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2630
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4627
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 14.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  170 
   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 =  61.6820 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.081 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    :  623.5
      Log Koc:  2.795 

 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 = 1.647 (BCF = 44.35)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+010  hours   (1.116E+009 days)
    Half-Life from Model Lake : 2.923E+011  hours   (1.218E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00265         4.16         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.299           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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