ChemSpider 2D Image | 8-Methyl-2-[4-(4-morpholinylsulfonyl)phenyl]imidazo[1,2-a]pyridine | C18H19N3O3S

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

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID980467

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

8-Methyl-2-[4-(4-morpholinylsulfonyl)phenyl]imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
8-Methyl-2-[4-(4-morpholinylsulfonyl)phenyl]imidazo[1,2-a]pyridine [ACD/IUPAC Name]
8-Méthyl-2-[4-(4-morpholinylsulfonyl)phényl]imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
8-methyl-2-[4-(morpholin-4-ylsulfonyl)phenyl]imidazo[1,2-a]pyridine
8-Methyl-2-[4-(morpholine-4-sulfonyl)-phenyl]-imidazo[1,2-a]pyridine
Imidazo[1,2-a]pyridine, 8-methyl-2-[4-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
381679-53-4 [RN]
4-(4-{8-methylimidazo[1,2-a]pyridin-2-yl}benzenesulfonyl)morpholine
4-[(4-{8-methylimidazo[1,2-a]pyridin-2-yl}benzene)sulfonyl]morpholine
4-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]sulfonylmorpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03302831 [DBID]
ChemDiv1_009460 [DBID]
MLS000111578 [DBID]
SMR000107500 [DBID]
ZINC00906366 [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): 2.08
ACD/BCF (pH 5.5): 18.18
ACD/KOC (pH 5.5): 214.59
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.09
ACD/KOC (pH 7.4): 520.44
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    :  4517
      Log Koc:  3.655 

 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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