ChemSpider 2D Image | 2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-3-(2,5-dimethylbenzyl)-3H-imidazo[4,5-c]pyridine | C22H19ClFN3S

2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-3-(2,5-dimethylbenzyl)-3H-imidazo[4,5-c]pyridine

  • Molecular FormulaC22H19ClFN3S
  • Average mass411.923 Da
  • Monoisotopic mass411.097229 Da
  • ChemSpider ID20296144

More details:

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

2-[(2-Chlor-6-fluorbenzyl)sulfanyl]-3-(2,5-dimethylbenzyl)-3H-imidazo[4,5-c]pyridin [German] [ACD/IUPAC Name]
2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-3-(2,5-dimethylbenzyl)-3H-imidazo[4,5-c]pyridine [ACD/IUPAC Name]
2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-3-(2,5-diméthylbenzyl)-3H-imidazo[4,5-c]pyridine [French] [ACD/IUPAC Name]
3H-Imidazo[4,5-c]pyridine, 2-[[(2-chloro-6-fluorophenyl)methyl]thio]-3-[(2,5-dimethylphenyl)methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.3±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 8293.73
ACD/KOC (pH 5.5): 17899.35
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17481.01
ACD/KOC (pH 7.4): 37727.14
Polar Surface Area: 56 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 317.7±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-012  (Modified Grain method)
    Subcooled liquid VP: 6.47E-010 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):  0.001652
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.416E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3316
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5256  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9645  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4443
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1833
 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):  8.63E-008 Pa (6.47E-010 mm Hg)
  Log Koa (Koawin est  ): 17.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.8 
       Octanol/air (Koa) model:  5.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0897 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.076E+006
      Log Koc:  6.850 

 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 = 4.464 (BCF = 2.908e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.797E+008  hours   (2.415E+007 days)
    Half-Life from Model Lake : 6.324E+009  hours   (2.635E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00224         1.14         1000       
   Water     0.706           4.32e+003    1000       
   Soil      47.3            8.64e+003    1000       
   Sediment  52              3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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