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ChemSpider 2D Image | 2-[3-(4-chloro-2-methylphenoxymethyl)-1H-1,2,4-triazol-5-yl]pyridine | C15H13ClN4O

2-[3-(4-chloro-2-methylphenoxymethyl)-1H-1,2,4-triazol-5-yl]pyridine

  • Molecular FormulaC15H13ClN4O
  • Average mass300.743 Da
  • Monoisotopic mass300.077789 Da
  • ChemSpider ID3917771

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

2-[3-(4-chloro-2-methylphenoxymethyl)-1H-1,2,4-triazol-5-yl]pyridine
2-{3-[(4-Chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-5-yl}pyridine
2-{5-[(4-Chlor-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]
2-{5-[(4-Chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]
2-{5-[(4-Chloro-2-méthylphénoxy)méthyl]-1H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]
620934-98-7 [RN]
pyridine, 2-[3-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-5-yl]-
Pyridine, 2-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
2-[5-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
4-chloro-2-methylphenyl [5-(2-pyridinyl)-1H-1,2,4-triazol-3-yl]methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07986356 [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: 543.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.8±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 357.59
    ACD/KOC (pH 5.5): 2340.04
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 337.91
    ACD/KOC (pH 7.4): 2211.23
    Polar Surface Area: 64 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 225.6±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  49.93
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -10.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4540
   Biowin2 (Non-Linear Model)     :   0.1101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9808  (months      )
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0286
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2058
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 13.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  6.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2728 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.598E+005
      Log Koc:  5.415 

 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 = 1.452 (BCF = 28.29)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+009  hours   (7.051E+007 days)
    Half-Life from Model Lake : 1.846E+010  hours   (7.692E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       3.34e-005       18           1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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