ChemSpider 2D Image | N-(1-Naphthyl)-2-[5-(4-nitrophenyl)-1H-imidazol-1-yl]acetamide | C21H16N4O3

N-(1-Naphthyl)-2-[5-(4-nitrophenyl)-1H-imidazol-1-yl]acetamide

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID1120847

More details:

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

1H-Imidazole-1-acetamide, N-1-naphthalenyl-5-(4-nitrophenyl)- [ACD/Index Name]
N-(1-Naphthyl)-2-[5-(4-nitrophenyl)-1H-imidazol-1-yl]acetamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-2-[5-(4-nitrophenyl)-1H-imidazol-1-yl]acetamide [ACD/IUPAC Name]
N-(1-Naphtyl)-2-[5-(4-nitrophényl)-1H-imidazol-1-yl]acétamide [French] [ACD/IUPAC Name]
400066-91-3 [RN]
AC1LPTB1
AGN-PC-0K3VJF
CHEMBL1340527
HMS2563I24
MolPort-000-817-281
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000574254 [DBID]
SMR000195845 [DBID]
ZINC01172016 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 725.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±3.0 kJ/mol
    Flash Point: 392.7±28.7 °C
    Index of Refraction: 1.681
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 355.29
    ACD/KOC (pH 5.5): 2229.52
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 413.86
    ACD/KOC (pH 7.4): 2597.09
    Polar Surface Area: 93 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 279.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-015  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  0.4324
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.009E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4754
   Biowin2 (Non-Linear Model)     :   0.1094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1524  (months      )
   Biowin4 (Primary Survey Model) :   3.4075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3004
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1605
 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):  4.28E-010 Pa (3.21E-012 mm Hg)
  Log Koa (Koawin est  ): 18.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+003 
       Octanol/air (Koa) model:  5.37E+005 
   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 = 184.7506 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  2.847E+005
      Log Koc:  5.454 

 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 = 2.573 (BCF = 374.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.678E+012  hours   (2.366E+011 days)
    Half-Life from Model Lake : 6.194E+013  hours   (2.581E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000505        1.39         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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