ChemSpider 2D Image | MFCD04017425 | C17H16N4S

MFCD04017425

  • Molecular FormulaC17H16N4S
  • Average mass308.401 Da
  • Monoisotopic mass308.109558 Da
  • ChemSpider ID1379173

  • Double-bond stereo - Double-bond stereo

More details:

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

3-(4-Methyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridin [German] [ACD/IUPAC Name]
3-(4-Methyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine [ACD/IUPAC Name]
3-(4-Méthyl-5-{[(2E)-3-phényl-2-propén-1-yl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine [French] [ACD/IUPAC Name]
3-(4-methyl-5-{[(2E)-3-phenyl-2-propenyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine
3-(4-methyl-5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine
573670-09-4 [RN]
cinnamyl 4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl sulfide
MFCD04017425
Pyridine, 3-[4-methyl-5-[[(2E)-3-phenyl-2-propen-1-yl]thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
3-((2E)-3-phenylprop-2-enylthio)-4-methyl-5-(3-pyridyl)-1,2,4-triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42678350 [DBID]
ZINC02082554 [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: 537.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 278.9±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 94.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 228.21
    ACD/KOC (pH 5.5): 1696.56
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.46
    ACD/KOC (pH 7.4): 1698.43
    Polar Surface Area: 69 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 259.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  4.388
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5742
   Biowin2 (Non-Linear Model)     :   0.2298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1027
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6358
 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):  3.88E-005 Pa (2.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3971 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.9971 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.735 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.885E+005
      Log Koc:  5.689 

 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 = 2.363 (BCF = 230.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.833E+008  hours   (7.637E+006 days)
    Half-Life from Model Lake : 1.999E+009  hours   (8.331E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000199        1.97         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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