ChemSpider 2D Image | 4-({[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine | C18H14N4OS

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

  • Molecular FormulaC18H14N4OS
  • Average mass334.395 Da
  • Monoisotopic mass334.088837 Da
  • ChemSpider ID562268

More details:

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

4-({[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridin [German] [ACD/IUPAC Name]
4-({[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine [ACD/IUPAC Name]
4-({[5-(2-Furyl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[[[5-(2-furanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
345987-27-1 [RN]
4-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)pyridine
4-({[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
5-(2-furyl)-4-phenyl-3-(4-pyridylmethylthio)-1,2,4-triazole

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

A2668/0113646 [DBID]
BAS 00728918 [DBID]
BIM-0043502.P001 [DBID]
CBMicro_043426 [DBID]
ChemDiv1_028359 [DBID]
MixCom6_000551 [DBID]
MLS000035706 [DBID]
SMR000009487 [DBID]
ZINC00090807 [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: 569.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±32.9 °C
    Index of Refraction: 1.694
    Molar Refractivity: 97.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 179.15
    ACD/KOC (pH 5.5): 1349.08
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 217.73
    ACD/KOC (pH 7.4): 1639.63
    Polar Surface Area: 82 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 254.2±7.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-010  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  87.62
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -13.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5619
   Biowin2 (Non-Linear Model)     :   0.1710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2733
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5428
 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):  5.89E-006 Pa (4.42E-008 mm Hg)
  Log Koa (Koawin est  ): 17.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.509 
       Octanol/air (Koa) model:  2.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0502 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.816E+006
      Log Koc:  6.259 

 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 = 2.224 (BCF = 167.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.173E+011  hours   (3.405E+010 days)
    Half-Life from Model Lake : 8.916E+012  hours   (3.715E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       2.73e-007       3.13         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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