ChemSpider 2D Image | 6-Methyl-2-[4-(4-morpholinylsulfonyl)phenyl]imidazo[1,2-a]pyridine | C18H19N3O3S

6-Methyl-2-[4-(4-morpholinylsulfonyl)phenyl]imidazo[1,2-a]pyridine

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID980469

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

6-Methyl-2-[4-(4-morpholinylsulfonyl)phenyl]imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
6-Methyl-2-[4-(4-morpholinylsulfonyl)phenyl]imidazo[1,2-a]pyridine [ACD/IUPAC Name]
6-Méthyl-2-[4-(4-morpholinylsulfonyl)phényl]imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
6-methyl-2-[4-(morpholin-4-ylsulfonyl)phenyl]imidazo[1,2-a]pyridine
6-Methyl-2-[4-(morpholine-4-sulfonyl)-phenyl]-imidazo[1,2-a]pyridine
Imidazo[1,2-a]pyridine, 6-methyl-2-[4-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
378773-85-4 [RN]
4-(4-{6-methylimidazo[1,2-a]pyridin-2-yl}benzenesulfonyl)morpholine
4-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]sulfonylmorpholine
4-{[4-(6-methyl-4-hydroimidazo[1,2-a]pyridin-2-yl)phenyl]sulfonyl}morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03302833 [DBID]
MLS000062660 [DBID]
SMR000071197 [DBID]
ZINC00906371 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 97.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 23.90
    ACD/KOC (pH 5.5): 282.05
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.42
    ACD/KOC (pH 7.4): 524.30
    Polar Surface Area: 72 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 260.5±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) =  2.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  562.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.13E-012  (Modified Grain method)
        Subcooled liquid VP: 6.94E-010 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):  25.56
           log Kow used: 2.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21.687 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.96E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.759E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.74  (KowWin est)
      Log Kaw used:  -12.693  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.433
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2847
       Biowin2 (Non-Linear Model)     :   0.0073
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3258  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2538  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1636
       Biowin6 (MITI Non-Linear Model):   0.0034
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0364
     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):  9.25E-008 Pa (6.94E-010 mm Hg)
      Log Koa (Koawin est  ): 15.433
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  32.4 
           Octanol/air (Koa) model:  665 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 147.4243 E-12 cm3/molecule-sec
          Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.871 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4425
          Log Koc:  3.646 
    
     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 = 1.409 (BCF = 25.67)
           log Kow used: 2.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.232E+011  hours   (9.299E+009 days)
        Half-Life from Model Lake : 2.435E+012  hours   (1.014E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.00  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.89  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       8.1e-005        1.74         1000       
       Water     14.1            900          1000       
       Soil      85.7            1.8e+003     1000       
       Sediment  0.184           8.1e+003     0          
         Persistence Time: 1.72e+003 hr
    
    
    
    
                        

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