ChemSpider 2D Image | Imidazo[1,2-a]pyridin-6-amine | C7H7N3

Imidazo[1,2-a]pyridin-6-amine

  • Molecular FormulaC7H7N3
  • Average mass133.151 Da
  • Monoisotopic mass133.063995 Da
  • ChemSpider ID9518980

More details:

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

235106-53-3 [RN]
Imidazo[1,2-a]pyridin-6-amin [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-6-amine [ACD/Index Name] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-6-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD06739232 [MDL number]
[235106-53-3] [RN]
4-hydroimidazo[1,2-a]pyridine-6-ylamine
60705-62-6 [RN]
6-AMINOIMIDAZO[1,2-A]PYRIDINE
AC1Q52IO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 38.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): -1.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.14
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.45
    Polar Surface Area: 43 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 100.3±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000414 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):  1.7e+004
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26045 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 :   7.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.801E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -9.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4504
   Biowin2 (Non-Linear Model)     :   0.3124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1994
   Biowin6 (MITI Non-Linear Model):   0.1252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  0.0552 Pa (0.000414 mm Hg)
  Log Koa (Koawin est  ): 10.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-005 
       Octanol/air (Koa) model:  0.0052 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00433 
       Octanol/air (Koa) model:  0.294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.455E+007  hours   (3.523E+006 days)
    Half-Life from Model Lake : 9.224E+008  hours   (3.843E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000182        1.28         1000       
   Water     35.8            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr

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