ChemSpider 2D Image | 1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanone | C18H17FN4O3

1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanone

  • Molecular FormulaC18H17FN4O3
  • Average mass356.351 Da
  • Monoisotopic mass356.128479 Da
  • ChemSpider ID5001424

More details:

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

1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanone [ACD/IUPAC Name]
1-[1-(4-Fluorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-(2-méthyl-5-nitro-1H-imidazol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-[1-(4-Fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)- [ACD/Index Name]
1-[1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(2-methyl-5-nitro-imidazol-1-yl)-ethanone
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanone
879057-22-4 [RN]

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

ASN 15022434 [DBID]
ZINC04999358 [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: 580.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.8±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.61
    ACD/KOC (pH 5.5): 819.96
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.64
    ACD/KOC (pH 7.4): 820.19
    Polar Surface Area: 86 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 266.0±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-011  (Modified Grain method)
    Subcooled liquid VP: 7.12E-009 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):  1.43
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -13.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3663
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4318
 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):  9.49E-007 Pa (7.12E-009 mm Hg)
  Log Koa (Koawin est  ): 17.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  8.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0885 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.061E+004
      Log Koc:  4.314 

 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 = 1.353 (BCF = 22.53)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.736E+012  hours   (1.14E+011 days)
    Half-Life from Model Lake : 2.984E+013  hours   (1.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       1.29e-007       1.66         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

    Click to predict properties on the Chemicalize site


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