ChemSpider 2D Image | MFCD04026713 | C17H15ClN4S

MFCD04026713

  • Molecular FormulaC17H15ClN4S
  • Average mass342.846 Da
  • Monoisotopic mass342.070587 Da
  • ChemSpider ID816129

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

2-(4-Allyl-5-((2-chlorobenzyl)thio)-4H-1,2,4-triazol-3-yl)pyridine
2-{4-Allyl-5-[(2-chlorbenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]
2-{4-Allyl-5-[(2-chlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]
2-{4-Allyl-5-[(2-chlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]
575461-53-9 [RN]
MFCD04026713
Pyridine, 2-[5-[[(2-chlorophenyl)methyl]thio]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
2-(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)pyridine
2-[4-Allyl-5-(2-chloro-benzylsulfanyl)-4H-[1,2,4]triazol-3-yl]-pyridine
2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00531610 [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: 544.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 98.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1808.83
    ACD/KOC (pH 5.5): 7468.62
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1808.87
    ACD/KOC (pH 7.4): 7468.78
    Polar Surface Area: 69 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 268.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.6607
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -9.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2473
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0208  (months      )
   Biowin4 (Primary Survey Model) :   3.1690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2571
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1095
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  40.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9331 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.475 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.462E+005
      Log Koc:  5.927 

 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 = 2.920 (BCF = 832.2)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+008  hours   (6.023E+006 days)
    Half-Life from Model Lake : 1.577E+009  hours   (6.57E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000322        5.33         1000       
   Water     7.18            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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