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Search term: MF = 'C_{32}H_{22}N_{4}'
ChemSpider 2D Image | 3,3'-(1,3-Phenylene)bis(1-phenylimidazo[1,5-a]pyridine) | C32H22N4

3,3'-(1,3-Phenylene)bis(1-phenylimidazo[1,5-a]pyridine)

  • Molecular FormulaC32H22N4
  • Average mass462.544 Da
  • Monoisotopic mass462.184448 Da
  • ChemSpider ID3576403

More details:

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

3,3'-(1,3-Phenylen)bis(1-phenylimidazo[1,5-a]pyridin) [German] [ACD/IUPAC Name]
3,3'-(1,3-Phenylene)bis(1-phenylimidazo[1,5-a]pyridine) [ACD/IUPAC Name]
3,3'-(1,3-Phénylène)bis(1-phénylimidazo[1,5-a]pyridine) [French] [ACD/IUPAC Name]
Imidazo[1,5-a]pyridine, 3,3'-(1,3-phenylene)bis[1-phenyl- [ACD/Index Name]
1-PHENYL-3-[3-(1-PHENYLIMIDAZO[1,5-A]PYRIDIN-3-YL)PHENYL]IMIDAZO[1,5-A]PYRIDINE

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: 1.699
Molar Refractivity: 146.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.65
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 4315.75
ACD/KOC (pH 5.5): 5890.39
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 76441.37
ACD/KOC (pH 7.4): 104331.84
Polar Surface Area: 35 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 378.5±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) =  8.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-018  (Modified Grain method)
    Subcooled liquid VP: 1.39E-014 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):  5.79e-005
       log Kow used: 8.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5095e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-018  atm-m3/mole
   Group Method:   1.94E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.002E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.58  (KowWin est)
  Log Kaw used:  -15.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.5096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2210  (months      )
   Biowin4 (Primary Survey Model) :   3.1902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4832
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8270
 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):  1.85E-012 Pa (1.39E-014 mm Hg)
  Log Koa (Koawin est  ): 24.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+006 
       Octanol/air (Koa) model:  6.92E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0172 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.558E+008
      Log Koc:  8.193 

 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 = 2.639 (BCF = 435.9)
       log Kow used: 8.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.816E+014  hours   (1.59E+013 days)
    Half-Life from Model Lake : 4.163E+015  hours   (1.734E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00117         2.52         1000       
   Water     1.16            1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 6.15e+003 hr

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