ChemSpider 2D Image | 4-{5-[(4-Fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine | C14H11FN4O

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

  • Molecular FormulaC14H11FN4O
  • Average mass270.262 Da
  • Monoisotopic mass270.091675 Da
  • ChemSpider ID2047183

More details:

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

4-{5-[(4-Fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]
4-{5-[(4-Fluorophénoxy)méthyl]-1H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]
4-{5-[(4-Fluorphenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]
Pyridine, 4-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
11E-054
4-(3-[(4-FLUOROPHENOXY)METHYL]-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE
4-[5-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-3-yl]pyridine
4-[5-(4-Fluoro-phenoxymethyl)-2H-[1,2,4]triazol-3-yl]-pyridine
4-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
477852-74-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03125216 [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: 535.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.8±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 70.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.76
    ACD/KOC (pH 5.5): 261.78
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.74
    ACD/KOC (pH 7.4): 261.45
    Polar Surface Area: 64 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 201.6±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  525.4
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4010.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2138
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9227  (months      )
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0973
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8844
 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):  0.000109 Pa (8.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6986 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.593 (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 = 0.688 (BCF = 4.879)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+009  hours   (4.685E+007 days)
    Half-Life from Model Lake : 1.227E+010  hours   (5.111E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.6e-005        18.7         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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