ChemSpider 2D Image | 7-Methyl-2-propyl-3-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-3H-imidazo[4,5-b]pyridine | C24H23N7

7-Methyl-2-propyl-3-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-3H-imidazo[4,5-b]pyridine

  • Molecular FormulaC24H23N7
  • Average mass409.486 Da
  • Monoisotopic mass409.201508 Da
  • ChemSpider ID2300146

More details:






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

3H-Imidazo[4,5-b]pyridine, 7-methyl-2-propyl-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
7-Methyl-2-propyl-3-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-3H-imidazo[4,5-b]pyridin [German] [ACD/IUPAC Name]
7-Methyl-2-propyl-3-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-3H-imidazo[4,5-b]pyridine [ACD/IUPAC Name]
7-Méthyl-2-propyl-3-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-3H-imidazo[4,5-b]pyridine [French] [ACD/IUPAC Name]
133240-38-7 [RN]
2H-Imidazo(4,5-b)pyridine, 7-methyl-2-propyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)4-yl)methyl)-
3H-Imidazo(4,5-b)pyridine, 7-methyl-2-propyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
7-Methyl-2-propyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-3H-imidazo(4,5-b)pyridine
7-METHYL-2-PROPYL-3-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-3H-IMIDAZO[4,5-B]PYRIDINE
7-Methyl-2-propyl-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazo[4,5-b]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L 158338 [DBID]
L-158338 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.8±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 122.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 56.69
ACD/KOC (pH 5.5): 219.27
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 23.99
ACD/KOC (pH 7.4): 92.80
Polar Surface Area: 85 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 313.4±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-016  (Modified Grain method)
    Subcooled liquid VP: 3.18E-013 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):  0.3889
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.630E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -13.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6619
   Biowin2 (Non-Linear Model)     :   0.1608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1445  (months      )
   Biowin4 (Primary Survey Model) :   3.1199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4440
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6727
 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):  4.24E-011 Pa (3.18E-013 mm Hg)
  Log Koa (Koawin est  ): 17.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+004 
       Octanol/air (Koa) model:  2.04E+005 
   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 = 122.3082 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 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    :  5.788E+007
      Log Koc:  7.763 

 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 = 2.760 (BCF = 575.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+012  hours   (5.419E+010 days)
    Half-Life from Model Lake : 1.419E+013  hours   (5.912E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0166          2.1          1000       
   Water     9               1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  8.68            1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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