Found 1921 results

Search term: MF = 'C_{20}H_{18}ClN_{3}O'
ChemSpider 2D Image | 6-Chloro-N-(2,6-dimethylphenyl)-2-(5-methyl-2-furyl)imidazo[1,2-a]pyridin-3-amine | C20H18ClN3O

6-Chloro-N-(2,6-dimethylphenyl)-2-(5-methyl-2-furyl)imidazo[1,2-a]pyridin-3-amine

  • Molecular FormulaC20H18ClN3O
  • Average mass351.829 Da
  • Monoisotopic mass351.113831 Da
  • ChemSpider ID5421984

More details:

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

6-Chlor-N-(2,6-dimethylphenyl)-2-(5-methyl-2-furyl)imidazo[1,2-a]pyridin-3-amin [German] [ACD/IUPAC Name]
6-Chloro-N-(2,6-dimethylphenyl)-2-(5-methyl-2-furyl)imidazo[1,2-a]pyridin-3-amine [ACD/IUPAC Name]
6-Chloro-N-(2,6-diméthylphényl)-2-(5-méthyl-2-furyl)imidazo[1,2-a]pyridin-3-amine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-3-amine, 6-chloro-N-(2,6-dimethylphenyl)-2-(5-methyl-2-furanyl)- [ACD/Index Name]
[6-Chloro-2-(5-methyl-furan-2-yl)-imidazo[1,2-a]pyridin-3-yl]-(2,6-dimethyl-phenyl)-amine
6-chloro-N-(2,6-dimethylphenyl)-2-(5-methylfuran-2-yl)imidazo[1,2-a]pyridin-3-amine
879611-74-2 [RN]

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

ZINC03906256 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3393.88
    ACD/KOC (pH 5.5): 11451.31
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3676.72
    ACD/KOC (pH 7.4): 12405.64
    Polar Surface Area: 42 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 273.8±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-011  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  0.07732
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -10.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3279
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8556  (months      )
   Biowin4 (Primary Survey Model) :   2.8608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2960
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7228
 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):  8.67E-007 Pa (6.5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  9.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.4080 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.233 Min
   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    :  1.885E+005
      Log Koc:  5.275 

 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 = 3.711 (BCF = 5145)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.268E+009  hours   (1.362E+008 days)
    Half-Life from Model Lake : 3.566E+010  hours   (1.486E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000192        0.641        1000       
   Water     3.2             1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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