ChemSpider 2D Image | 2-{4-[Bis(4-fluorophenyl)methyl]-1-piperazinyl}-3-nitroimidazo[1,2-a]pyridine | C24H21F2N5O2

2-{4-[Bis(4-fluorophenyl)methyl]-1-piperazinyl}-3-nitroimidazo[1,2-a]pyridine

  • Molecular FormulaC24H21F2N5O2
  • Average mass449.453 Da
  • Monoisotopic mass449.166321 Da
  • ChemSpider ID10952075

More details:

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

2-{4-[Bis(4-fluorophenyl)methyl]-1-piperazinyl}-3-nitroimidazo[1,2-a]pyridine [ACD/IUPAC Name]
2-{4-[Bis(4-fluorophényl)méthyl]-1-pipérazinyl}-3-nitroimidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
2-{4-[Bis(4-fluorphenyl)methyl]-1-piperazinyl}-3-nitroimidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine, 2-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-3-nitro- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 120.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 187.30
ACD/KOC (pH 5.5): 836.64
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1273.12
ACD/KOC (pH 7.4): 5686.64
Polar Surface Area: 70 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 324.2±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-022  (Modified Grain method)
    Subcooled liquid VP: 1.95E-018 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):  51.99
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.798E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -25.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4974
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8802  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6487  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6044
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3435
 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):  2.6E-016 Pa (1.95E-018 mm Hg)
  Log Koa (Koawin est  ): 28.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+010 
       Octanol/air (Koa) model:  4.51E+015 
   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 = 218.0652 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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    :  3.541E+007
      Log Koc:  7.549 

 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 = 1.520 (BCF = 33.12)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+024  hours   (5.126E+022 days)
    Half-Life from Model Lake : 1.342E+025  hours   (5.592E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       2.84e-009       1.18         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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