ChemSpider 2D Image | 2-(4-Chloro-3-methylphenyl)-7-ethylimidazo[1,2-a]pyridine | C16H15ClN2

2-(4-Chloro-3-methylphenyl)-7-ethylimidazo[1,2-a]pyridine

  • Molecular FormulaC16H15ClN2
  • Average mass270.757 Da
  • Monoisotopic mass270.092377 Da
  • ChemSpider ID2090805

More details:

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

2-(4-Chlor-3-methylphenyl)-7-ethylimidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methylphenyl)-7-ethylimidazo[1,2-a]pyridine [ACD/IUPAC Name]
2-(4-Chloro-3-méthylphényl)-7-éthylimidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine, 2-(4-chloro-3-methylphenyl)-7-ethyl- [ACD/Index Name]

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

ZINC00151904 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 79.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 77.82
ACD/KOC (pH 5.5): 246.98
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2420.54
ACD/KOC (pH 7.4): 7682.31
Polar Surface Area: 17 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 227.7±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-008  (Modified Grain method)
    Subcooled liquid VP: 9.23E-007 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):  0.2202
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.740E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -7.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5456
   Biowin2 (Non-Linear Model)     :   0.1548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2445  (months      )
   Biowin4 (Primary Survey Model) :   3.1547  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0435
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8073
 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):  0.000123 Pa (9.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  1.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0446 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.418E+004
      Log Koc:  4.534 

 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 = 3.731 (BCF = 5386)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.632E+005  hours   (1.93E+004 days)
    Half-Life from Model Lake : 5.053E+006  hours   (2.105E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.0101          4.27         1000       
   Water     3.28            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.44e+003 hr

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