ChemSpider 2D Image | 2-{5-[(4-Methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine | C15H14N4O

2-{5-[(4-Methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine

  • Molecular FormulaC15H14N4O
  • Average mass266.298 Da
  • Monoisotopic mass266.116760 Da
  • ChemSpider ID1864769

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

2-{5-[(4-Methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]
2-{5-[(4-Methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]
2-{5-[(4-Méthylphénoxy)méthyl]-1H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]
2-{5-[(4-Methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}pyridine
Pyridine, 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
pyridine, 2-[5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]-
2-(5-p-Tolyloxymethyl-2H-[1,2,4]triazol-3-yl)-pyridine
2-[5-(4-methylphenoxymethyl)-1H-1,2,4-triazol-3-yl]pyridine
2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
4-methyl-1-[(5-(2-pyridyl)(1H-1,2,4-triazol-3-yl))methoxy]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000569310 [DBID]
SMR000154914 [DBID]
ZINC08048407 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 522.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 184.5±23.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.97
    ACD/KOC (pH 5.5): 836.60
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.49
    ACD/KOC (pH 7.4): 802.29
    Polar Surface Area: 64 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 213.7±3.0 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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-009  (Modified Grain method)
    Subcooled liquid VP: 3.62E-007 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):  279.7
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1357.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.080E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6528
   Biowin2 (Non-Linear Model)     :   0.6022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1331
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5126
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9371 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.571E+005
      Log Koc:  5.196 

 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 = 0.955 (BCF = 9.024)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+009  hours   (4.921E+007 days)
    Half-Life from Model Lake : 1.288E+010  hours   (5.368E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       3.05e-005       7.79         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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