ChemSpider 2D Image | 2-Butyl-3-(2-chlorobenzyl)-5-methyl-3H-imidazo[4,5-b]pyridin-6-amine | C18H21ClN4

2-Butyl-3-(2-chlorobenzyl)-5-methyl-3H-imidazo[4,5-b]pyridin-6-amine

  • Molecular FormulaC18H21ClN4
  • Average mass328.839 Da
  • Monoisotopic mass328.145477 Da
  • ChemSpider ID2463464

More details:

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

2-Butyl-3-(2-chlorbenzyl)-5-methyl-3H-imidazo[4,5-b]pyridin-6-amin [German] [ACD/IUPAC Name]
2-Butyl-3-(2-chlorobenzyl)-5-methyl-3H-imidazo[4,5-b]pyridin-6-amine [ACD/IUPAC Name]
2-Butyl-3-(2-chlorobenzyl)-5-méthyl-3H-imidazo[4,5-b]pyridin-6-amine [French] [ACD/IUPAC Name]
2-Butyl-3-(2-chloro-benzyl)-5-methyl-3H-imidazo[4,5-b]pyridin-6-ylamine
3H-Imidazo[4,5-b]pyridin-6-amine, 2-butyl-3-[(2-chlorophenyl)methyl]-5-methyl- [ACD/Index Name]

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

ASN 05596606 [DBID]
MLS000558286 [DBID]
SMR000173189 [DBID]
ZINC04832099 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.9±50.0 °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±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 94.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 64.20
ACD/KOC (pH 5.5): 294.64
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1000.63
ACD/KOC (pH 7.4): 4592.37
Polar Surface Area: 57 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 261.4±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.7162
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.878E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -10.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3926
   Biowin2 (Non-Linear Model)     :   0.0701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2316  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3473
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1674
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  560 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6191 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.619E+005
      Log Koc:  5.559 

 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 = 2.964 (BCF = 920.9)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+009  hours   (7.17E+007 days)
    Half-Life from Model Lake : 1.877E+010  hours   (7.822E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.000443        1.24         1000       
   Water     9.22            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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