ChemSpider 2D Image | 2-(4-Fluorophenyl)imidazo[1,2-a]pyridin-3-amine | C13H10FN3

2-(4-Fluorophenyl)imidazo[1,2-a]pyridin-3-amine

  • Molecular FormulaC13H10FN3
  • Average mass227.237 Da
  • Monoisotopic mass227.085876 Da
  • ChemSpider ID12991957

More details:

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

2-(4-Fluorophenyl)imidazo[1,2-a]pyridin-3-amine [ACD/IUPAC Name]
2-(4-Fluorophényl)imidazo[1,2-a]pyridin-3-amine [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)imidazo[1,2-a]pyridin-3-amin [German] [ACD/IUPAC Name]
326883-87-8 [RN]
Imidazo[1,2-a]pyridin-3-amine, 2-(4-fluorophenyl)- [ACD/Index Name]
2-(4-fluorophenyl)-4-hydroimidazo[1,2-a]pyridine-3-ylamine
2-(4-fluorophenyl)imidazo[1,2-{a}]pyridin-3-amine
AKOS003607584
F1967-0076
L-2994
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 63.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.60
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 6.25
    ACD/KOC (pH 7.4): 92.61
    Polar Surface Area: 43 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 171.5±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  125.9
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4044
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1551  (months      )
   Biowin4 (Primary Survey Model) :   3.4250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7449 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+004
      Log Koc:  4.047 

 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 = 1.462 (BCF = 28.99)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+009  hours   (5.136E+007 days)
    Half-Life from Model Lake : 1.345E+010  hours   (5.603E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       5.72e-006       1.27         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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