ChemSpider 2D Image | 3-(2,4-Dichlorophenyl)imidazo[1,5-a]pyridine | C13H8Cl2N2

3-(2,4-Dichlorophenyl)imidazo[1,5-a]pyridine

  • Molecular FormulaC13H8Cl2N2
  • Average mass263.122 Da
  • Monoisotopic mass262.006439 Da
  • ChemSpider ID613012

More details:

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

3-(2,4-Dichlorophenyl)imidazo[1,5-a]pyridine [ACD/IUPAC Name]
3-(2,4-Dichloro-phenyl)-imidazo[1,5-a]pyridine
3-(2,4-Dichlorophényl)imidazo[1,5-a]pyridine [French] [ACD/IUPAC Name]
3-(2,4-Dichlorphenyl)imidazo[1,5-a]pyridin [German] [ACD/IUPAC Name]
Imidazo[1,5-a]pyridine, 3-(2,4-dichlorophenyl)- [ACD/Index Name]
3-(2,4-dichlorophenyl)-4-hydroimidazo[1,5-a]pyridine
73332-54-4 [RN]
MFCD02165446

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

BAS 07529491 [DBID]
IFLab1_004039 [DBID]
ZINC00086110 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 71.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1422.92
    ACD/KOC (pH 5.5): 5479.31
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2294.01
    ACD/KOC (pH 7.4): 8833.68
    Polar Surface Area: 17 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 190.5±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  1.548
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-010  atm-m3/mole
   Group Method:   2.94E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.165E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -7.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2574
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2045  (months      )
   Biowin4 (Primary Survey Model) :   3.1374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 12.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5066 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+004
      Log Koc:  4.047 

 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 = 3.007 (BCF = 1015)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.966E+005  hours   (4.152E+004 days)
    Half-Life from Model Lake : 1.087E+007  hours   (4.53E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00543         7.66         1000       
   Water     6.95            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement