ChemSpider 2D Image | 6-Chloro-N-(2-hydroxyethyl)imidazo[1,2-a]pyridine-2-carboxamide | C10H10ClN3O2

6-Chloro-N-(2-hydroxyethyl)imidazo[1,2-a]pyridine-2-carboxamide

  • Molecular FormulaC10H10ClN3O2
  • Average mass239.658 Da
  • Monoisotopic mass239.046158 Da
  • ChemSpider ID2044405

More details:

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

6-Chlor-N-(2-hydroxyethyl)imidazo[1,2-a]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
6-Chloro-N-(2-hydroxyethyl)imidazo[1,2-a]pyridine-2-carboxamide [ACD/IUPAC Name]
6-Chloro-N-(2-hydroxyéthyl)imidazo[1,2-a]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
885949-61-1 [RN]
Imidazo[1,2-a]pyridine-2-carboxamide, 6-chloro-N-(2-hydroxyethyl)- [ACD/Index Name]
(6-chloro(4-hydroimidazo[1,2-a]pyridin-2-yl))-N-(2-hydroxyethyl)carboxamide
71236-96-9 [RN]
chlorohydroxyethylimidazoapyridinecarboxamide
MFCD07366542 [MDL number]

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

ZINC03883732 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 59.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 37.51
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 37.28
    Polar Surface Area: 67 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 160.7±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  2154
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -16.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8199
   Biowin2 (Non-Linear Model)     :   0.8020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4248
   Biowin6 (MITI Non-Linear Model):   0.2006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3310
 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):  9.83E-008 Pa (7.37E-010 mm Hg)
  Log Koa (Koawin est  ): 17.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  1.6E+005 
   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 =  24.4843 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.242 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    :  10
      Log Koc:  1.000 

 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 = -0.360 (BCF = 0.4361)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+015  hours   (5.145E+013 days)
    Half-Life from Model Lake : 1.347E+016  hours   (5.613E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.45e-008       10.5         1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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