ChemSpider 2D Image | 3-(4-tert-Butylphenyl)-1-phenylimidazo[1,5-a]pyridine | C23H22N2

3-(4-tert-Butylphenyl)-1-phenylimidazo[1,5-a]pyridine

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID3726089

More details:

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

3-(4-tert-Butylphenyl)-1-phenylimidazo[1,5-a]pyridine
3-[4-(2-Methyl-2-propanyl)phenyl]-1-phenylimidazo[1,5-a]pyridin [German] [ACD/IUPAC Name]
3-[4-(2-Methyl-2-propanyl)phenyl]-1-phenylimidazo[1,5-a]pyridine [ACD/IUPAC Name]
3-[4-(2-Méthyl-2-propanyl)phényl]-1-phénylimidazo[1,5-a]pyridine [French] [ACD/IUPAC Name]
Imidazo[1,5-a]pyridine, 3-[4-(1,1-dimethylethyl)phenyl]-1-phenyl- [ACD/Index Name]
3-[4-(tert-butyl)phenyl]-1-phenyl-4-hydroimidazo[1,5-a]pyridine
305372-87-6 [RN]

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

ZINC01751577 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.602
Molar Refractivity: 105.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 3506.64
ACD/KOC (pH 5.5): 6373.08
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 29330.31
ACD/KOC (pH 7.4): 53305.95
Polar Surface Area: 17 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 307.0±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-011  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  0.00611
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-010  atm-m3/mole
   Group Method:   7.05E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.364E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -7.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5363
   Biowin2 (Non-Linear Model)     :   0.1750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7593
 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):  1.24E-006 Pa (9.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6318 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.146E+006
      Log Koc:  6.059 

 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 = 4.538 (BCF = 3.455e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.075E+006  hours   (1.281E+005 days)
    Half-Life from Model Lake : 3.355E+007  hours   (1.398E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0423          4.88         1000       
   Water     1.92            900          1000       
   Soil      33.6            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 3.38e+003 hr

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