ChemSpider 2D Image | 2-[5-(2-Phenylethyl)-1H-1,2,4-triazol-3-yl]pyridine | C15H14N4

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

  • Molecular FormulaC15H14N4
  • Average mass250.298 Da
  • Monoisotopic mass250.121841 Da
  • ChemSpider ID797381

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

2-[5-(2-Phenylethyl)-1H-1,2,4-triazol-3-yl]pyridin [German] [ACD/IUPAC Name]
2-[5-(2-Phenylethyl)-1H-1,2,4-triazol-3-yl]pyridine [ACD/IUPAC Name]
2-[5-(2-Phényléthyl)-1H-1,2,4-triazol-3-yl]pyridine [French] [ACD/IUPAC Name]
2-[5-(2-Phenylethyl)-4H-1,2,4-triazol-3-yl]pyridine
pyridine, 2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-
Pyridine, 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
pyridine, 2-[5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]-
2-(5-Phenethyl-1H-1,2,4-triazol-3-yl)pyridine
2-(5-Phenethyl-2H-[1,2,4]triazol-3-yl)-pyridine
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00496972 [DBID]
ZINC08048411 [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: 499.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 233.8±22.2 °C
    Index of Refraction: 1.632
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.64
    ACD/KOC (pH 5.5): 834.28
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.13
    ACD/KOC (pH 7.4): 829.29
    Polar Surface Area: 54 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 206.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  153.4
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  787.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.199E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -9.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.6834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1034
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5929
 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):  9.61E-005 Pa (7.21E-007 mm Hg)
  Log Koa (Koawin est  ): 11.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8855 E-12 cm3/molecule-sec
      Half-Life =     1.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.509E+004
      Log Koc:  4.930 

 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 = 1.271 (BCF = 18.68)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.09E+007  hours   (2.121E+006 days)
    Half-Life from Model Lake : 5.552E+008  hours   (2.313E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.000378        32.5         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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