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ChemSpider 2D Image | 2-[[(4-chlorophenyl)thio]methyl]imidazo[1,2-a]pyridine | C14H11ClN2S

2-[[(4-chlorophenyl)thio]methyl]imidazo[1,2-a]pyridine

  • Molecular FormulaC14H11ClN2S
  • Average mass274.768 Da
  • Monoisotopic mass274.033142 Da
  • ChemSpider ID653994

More details:

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

2-[[(4-chlorophenyl)thio]methyl]imidazo[1,2-a]pyridine
2-{[(4-Chlorophenyl)sulfanyl]methyl}imidazo[1,2-a]pyridine [ACD/IUPAC Name]
2-{[(4-Chlorophényl)sulfanyl]méthyl}imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
2-{[(4-Chlorphenyl)sulfanyl]methyl}imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
300574-82-7 [RN]
Imidazo[1,2-a]pyridine, 2-[[(4-chlorophenyl)thio]methyl]- [ACD/Index Name]
4-chloro-1-(4-hydroimidazo[1,2-a]pyridin-2-ylmethylthio)benzene

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

ZINC00193590 [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: 1.667
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 134.06
ACD/KOC (pH 5.5): 529.42
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1770.32
ACD/KOC (pH 7.4): 6991.19
Polar Surface Area: 43 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 211.8±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  1.618
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.251E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -8.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4343
   Biowin2 (Non-Linear Model)     :   0.0517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0809
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4324
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 13.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  7.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4100 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.201E+004
      Log Koc:  4.343 

 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 = 2.930 (BCF = 850.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.463E+007  hours   (1.026E+006 days)
    Half-Life from Model Lake : 2.687E+008  hours   (1.12E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000487        2.56         1000       
   Water     9.39            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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