ChemSpider 2D Image | 3-(2-Chlorophenyl)-1-[(E)-(phenylhydrazono)methyl]imidazo[1,5-a]pyridine | C20H15ClN4

3-(2-Chlorophenyl)-1-[(E)-(phenylhydrazono)methyl]imidazo[1,5-a]pyridine

  • Molecular FormulaC20H15ClN4
  • Average mass346.813 Da
  • Monoisotopic mass346.098511 Da
  • ChemSpider ID7900622
  • Double-bond stereo - Double-bond stereo


More details:






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

3-(2-Chlorophenyl)-1-[(E)-(phenylhydrazono)methyl]imidazo[1,5-a]pyridine [ACD/IUPAC Name]
3-(2-Chlorophényl)-1-[(E)-(phénylhydrazono)méthyl]imidazo[1,5-a]pyridine [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-1-[(E)-(phenylhydrazono)methyl]imidazo[1,5-a]pyridin [German] [ACD/IUPAC Name]
Imidazo[1,5-a]pyridine-1-carboxaldehyde, 3-(2-chlorophenyl)-, 2-phenylhydrazone [ACD/Index Name]
{(1E)-2-[3-(2-chlorophenyl)(4-hydroimidazo[1,5-a]pyridinyl)]-1-azavinyl}phenylamine
618859-65-7 [RN]
c20h15cln4
N-[(E)-[3-(2-chlorophenyl)imidazo[1,5-a]pyridin-1-yl]methylideneamino]aniline
N-[3-(2-Chloro-phenyl)-imidazo[1,5-a]pyridin-1-ylmethylene]-N'-phenyl-hydrazine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6195.41
ACD/KOC (pH 5.5): 17938.08
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6244.60
ACD/KOC (pH 7.4): 18080.47
Polar Surface Area: 42 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 274.7±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  0.1658
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.899E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5281
   Biowin2 (Non-Linear Model)     :   0.1060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2481  (months      )
   Biowin4 (Primary Survey Model) :   3.1869  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2164
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5555
 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):  3.85E-007 Pa (2.89E-009 mm Hg)
  Log Koa (Koawin est  ): 16.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79 
       Octanol/air (Koa) model:  1.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1882 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.726E+005
      Log Koc:  5.436 

 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 = 3.440 (BCF = 2754)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+010  hours   (4.631E+008 days)
    Half-Life from Model Lake : 1.213E+011  hours   (5.052E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.000154        2.56         1000       
   Water     4.56            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  30.9            1.3e+004     0          
     Persistence Time: 4.07e+003 hr




                    

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