ChemSpider 2D Image | 1-[1-(5-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethyl]-1H-imidazo[4,5-b]pyridine | C20H21N3O2

1-[1-(5-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethyl]-1H-imidazo[4,5-b]pyridine

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID9442674

More details:

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

1-[1-(5-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethyl]-1H-imidazo[4,5-b]pyridin [German] [ACD/IUPAC Name]
1-[1-(5-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethyl]-1H-imidazo[4,5-b]pyridine [ACD/IUPAC Name]
1-[1-(5-Méthoxy-2,2-diméthyl-2H-chromén-6-yl)éthyl]-1H-imidazo[4,5-b]pyridine [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-b]pyridine, 1-[1-(5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethyl]- [ACD/Index Name]
1-[1-(5-Methoxy-2,2-dimethyl-2H-chromen-6-yl)-ethyl]-1H-imidazo[4,5-b]pyridine
103D5R
773852-25-8 [RN]
CHEMBL424830
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL424830/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.3±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 557.64
ACD/KOC (pH 5.5): 2728.68
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 985.39
ACD/KOC (pH 7.4): 4821.80
Polar Surface Area: 49 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 275.5±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.8516
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9456 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -10.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6678
   Biowin2 (Non-Linear Model)     :   0.7348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1296  (months      )
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2260
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1469
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 14.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.2889 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.992 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.654E+004
      Log Koc:  4.752 

 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 = 2.861 (BCF = 726.3)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.924E+008  hours   (2.468E+007 days)
    Half-Life from Model Lake : 6.463E+009  hours   (2.693E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000264        0.813        1000       
   Water     7.44            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  9.69            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement