ChemSpider 2D Image | 2,6,7-Trichloroimidazo[1,2-a]pyridine | C7H3Cl3N2

2,6,7-Trichloroimidazo[1,2-a]pyridine

  • Molecular FormulaC7H3Cl3N2
  • Average mass221.471 Da
  • Monoisotopic mass219.936188 Da
  • ChemSpider ID8855867

More details:

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

131773-47-2 [RN]
2,6,7-Trichlorimidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
2,6,7-Trichloroimidazo[1,2-a]pyridine [ACD/IUPAC Name]
2,6,7-Trichloroimidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine, 2,6,7-trichloro- [ACD/Index Name]
[131773-47-2] [RN]
2,6,7-TRICHLOROIMIDAZO-[1,2-A]PYRIDINE
MFCD08236843

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

CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.694
    Molar Refractivity: 50.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.40
    ACD/KOC (pH 5.5): 1061.03
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.41
    ACD/KOC (pH 7.4): 1061.05
    Polar Surface Area: 17 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 131.6±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  23.67
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.041E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -6.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0948
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0899  (months      )
   Biowin4 (Primary Survey Model) :   3.0322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0964
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6570
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 10.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.0032 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3510 E-12 cm3/molecule-sec
      Half-Life =     3.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  468.3
      Log Koc:  2.671 

 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 = 2.145 (BCF = 139.5)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.481E+004  hours   (3950 days)
    Half-Life from Model Lake : 1.034E+006  hours   (4.31E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0416          76.6         1000       
   Water     9.1             1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.26            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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