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Search term: KYMQKLFVQOSLHS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl {[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetate | C10H10N4O2S

Methyl {[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetate

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID624232

More details:

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

{[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl {[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Methyl-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
(5-Pyridin-4-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
(5-Pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
429649-78-5 [RN]
methyl {[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetate
methyl {[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
methyl 2-((3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl)thio)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03014628 [DBID]
CDS1_001862 [DBID]
ChemDiv1_008262 [DBID]
DivK1c_002902 [DBID]
EU-0075915 [DBID]
MLS000062286 [DBID]
SMR000071100 [DBID]
ZINC00111878 [DBID]
ZINC00285783 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 489.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 62.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.06
    ACD/KOC (pH 5.5): 126.18
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.60
    ACD/KOC (pH 7.4): 116.70
    Polar Surface Area: 106 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 79.3±5.0 dyne/cm
    Molar Volume: 174.8±5.0 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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  8874
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.04e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6480
   Biowin2 (Non-Linear Model)     :   0.8695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3605
   Biowin6 (MITI Non-Linear Model):   0.1438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2137
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  1.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2188 E-12 cm3/molecule-sec
      Half-Life =     3.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5291
      Log Koc:  3.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.657E+010  hours   (3.607E+009 days)
    Half-Life from Model Lake : 9.443E+011  hours   (3.935E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.5e-007        79.8         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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