ChemSpider 2D Image | 3-(3,5-Dichlorophenyl)-1-phenylimidazo[1,5-a]pyridine | C19H12Cl2N2

3-(3,5-Dichlorophenyl)-1-phenylimidazo[1,5-a]pyridine

  • Molecular FormulaC19H12Cl2N2
  • Average mass339.218 Da
  • Monoisotopic mass338.037750 Da
  • ChemSpider ID3295463

More details:

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

3-(3,5-Dichlorophenyl)-1-phenylimidazo[1,5-a]pyridine [ACD/IUPAC Name]
3-(3,5-Dichlorophényl)-1-phénylimidazo[1,5-a]pyridine [French] [ACD/IUPAC Name]
3-(3,5-Dichlorphenyl)-1-phenylimidazo[1,5-a]pyridin [German] [ACD/IUPAC Name]
Imidazo[1,5-a]pyridine, 3-(3,5-dichlorophenyl)-1-phenyl- [ACD/Index Name]
3-(3,5-dichlorophenyl)-1-phenyl-4-hydroimidazo[1,5-a]pyridine

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

ZINC03236208 [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: 1.666
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 28660.92
ACD/KOC (pH 5.5): 51668.55
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33330.32
ACD/KOC (pH 7.4): 60086.33
Polar Surface Area: 17 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 258.5±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-011  (Modified Grain method)
    Subcooled liquid VP: 8.01E-009 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):  0.01736
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-011  atm-m3/mole
   Group Method:   2.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -8.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3493
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0583  (months      )
   Biowin4 (Primary Survey Model) :   3.0325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1861
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8954
 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):  1.07E-006 Pa (8.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9237 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.212E+005
      Log Koc:  5.624 

 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 = 4.365 (BCF = 2.316e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+007  hours   (6.138E+005 days)
    Half-Life from Model Lake : 1.607E+008  hours   (6.696E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.0187          8.58         1000       
   Water     1.6             1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

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