ChemSpider 2D Image | 4-{3-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-5-yl}pyridine | C16H14Cl2N4O

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

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID3917784

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

4-{3-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-5-yl}pyridine
4-{5-[3-(2,4-Dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]
4-{5-[3-(2,4-Dichlorophénoxy)propyl]-1H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]
4-{5-[3-(2,4-Dichlorphenoxy)propyl]-1H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]
pyridine, 4-[3-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-5-yl]-
Pyridine, 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]pyridine
4-{5-[3-(2,4-Dichloro-phenoxy)-propyl]-2H-[1,2,4]triazol-3-yl}-pyridine
620935-31-1 [RN]
AC1NGVD6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07986358 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 589.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.5±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 641.83
    ACD/KOC (pH 5.5): 3557.15
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 640.02
    ACD/KOC (pH 7.4): 3547.12
    Polar Surface Area: 64 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 254.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  3.08
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2485
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6671  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0521
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1128
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  62.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7534 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.838E+005
      Log Koc:  5.946 

 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 = 2.283 (BCF = 191.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+009  hours   (6.421E+007 days)
    Half-Life from Model Lake : 1.681E+010  hours   (7.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       7.23e-005       17.4         1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 8e+003 hr

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