ChemSpider 2D Image | 4-Chloro-N-[(E)-(3-phenylimidazo[1,5-a]pyridin-1-yl)methylene]aniline | C20H14ClN3

4-Chloro-N-[(E)-(3-phenylimidazo[1,5-a]pyridin-1-yl)methylene]aniline

  • Molecular FormulaC20H14ClN3
  • Average mass331.798 Da
  • Monoisotopic mass331.087616 Da
  • ChemSpider ID1155992

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Chlorophenyl)-1-(3-phenylimidazo[1,5-a]pyridin-1-yl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Chlorophényl)-1-(3-phénylimidazo[1,5-a]pyridin-1-yl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Chlorphenyl)-1-(3-phenylimidazo[1,5-a]pyridin-1-yl)methanimin [German] [ACD/IUPAC Name]
4-Chloro-N-[(E)-(3-phenylimidazo[1,5-a]pyridin-1-yl)methylene]aniline
Benzenamine, 4-chloro-N-[(1E)-(3-phenylimidazo[1,5-a]pyridin-1-yl)methylene]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6096.86
ACD/KOC (pH 5.5): 17646.66
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6310.58
ACD/KOC (pH 7.4): 18265.28
Polar Surface Area: 30 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 270.0±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):  516.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  0.2036
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -9.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5353
   Biowin2 (Non-Linear Model)     :   0.1279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1717
   Biowin6 (MITI Non-Linear Model):   0.0043
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  61.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5966 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.666E+005
      Log Koc:  5.938 

 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 = 3.441 (BCF = 2759)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.538E+007  hours   (1.891E+006 days)
    Half-Life from Model Lake : 4.951E+008  hours   (2.063E+007 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       0.0126          3.44         1000       
   Water     6.41            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  32.4            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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