ChemSpider 2D Image | 3-[(2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-one | C27H23N7O

3-[(2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-one

  • Molecular FormulaC27H23N7O
  • Average mass461.518 Da
  • Monoisotopic mass461.196411 Da
  • ChemSpider ID8180069

More details:






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

3-[(2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-on [German] [ACD/IUPAC Name]
3-[(2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-one [ACD/IUPAC Name]
3-[(2-Éthyl-5,7-diméthyl-3H-imidazo[4,5-b]pyridin-3-yl)méthyl]-11-(2H-tétrazol-5-yl)-5H-dibenzo[a,d][7]annulén-5-one [French] [ACD/IUPAC Name]
5H-Dibenzo[a,d]cyclohepten-5-one, 3-[(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-11-(2H-tetrazol-5-yl)- [ACD/Index Name]
3-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-11-(1H-tetrazol-5-yl)-dibenzo[a,d]cyclohepten-5-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 770.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 419.8±35.7 °C
Index of Refraction: 1.751
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 20.30
ACD/KOC (pH 5.5): 100.93
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 10.51
ACD/KOC (pH 7.4): 52.23
Polar Surface Area: 102 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 329.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-018  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.02047
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -16.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6987
   Biowin2 (Non-Linear Model)     :   0.0939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9322  (months      )
   Biowin4 (Primary Survey Model) :   2.9541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4993
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3450
 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):  2.59E-012 Pa (1.94E-014 mm Hg)
  Log Koa (Koawin est  ): 21.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+006 
       Octanol/air (Koa) model:  4.35E+008 
   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 = 293.0083 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.283 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   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    :  2.92E+007
      Log Koc:  7.465 

 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 = 1.777 (BCF = 59.88)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.46E+015  hours   (1.858E+014 days)
    Half-Life from Model Lake : 4.866E+016  hours   (2.027E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000144        0.0824       1000       
   Water     8.33            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.27            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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