ChemSpider 2D Image | 1-Ethanesulfonyl-3-(4-methoxy-phenyl)-5-methylsulfanyl-1H-[1,2,4]triazole | C12H15N3O3S2

1-Ethanesulfonyl-3-(4-methoxy-phenyl)-5-methylsulfanyl-1H-[1,2,4]triazole

  • Molecular FormulaC12H15N3O3S2
  • Average mass313.396 Da
  • Monoisotopic mass313.055481 Da
  • ChemSpider ID723781

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

1-(Ethylsulfonyl)-3-(4-methoxyphenyl)-5-(methylsulfanyl)-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-(Ethylsulfonyl)-3-(4-methoxyphenyl)-5-(methylsulfanyl)-1H-1,2,4-triazole [ACD/IUPAC Name]
1-(Éthylsulfonyl)-3-(4-méthoxyphényl)-5-(méthylsulfanyl)-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-Ethanesulfonyl-3-(4-methoxy-phenyl)-5-methylsulfanyl-1H-[1,2,4]triazole
1H-1,2,4-Triazole, 1-(ethylsulfonyl)-3-(4-methoxyphenyl)-5-(methylthio)- [ACD/Index Name]
4-[1-(ethylsulfonyl)-5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]phenyl methyl ether
1-(ethanesulfonyl)-3-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazole
1-(ethanesulfonyl)-3-(4-methoxyphenyl)-5-(methylsulfanyl)-1H-1,2,4-triazole
1-(ethylsulfonyl)-3-(4-methoxyphenyl)-5-(methylthio)-1H-1,2,4-triazole
1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07161934 [DBID]
MLS000063729 [DBID]
SMR000075492 [DBID]
ZINC00350268 [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: 525.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.4±30.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 81.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.43
    ACD/KOC (pH 5.5): 465.30
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.43
    ACD/KOC (pH 7.4): 465.30
    Polar Surface Area: 108 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 227.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-009  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  206.1
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3351.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.163E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -10.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7303
   Biowin2 (Non-Linear Model)     :   0.6914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4197
 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):  3.65E-005 Pa (2.74E-007 mm Hg)
  Log Koa (Koawin est  ): 12.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0821 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.748 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8053 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.375E+004
      Log Koc:  4.138 

 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 = 0.830 (BCF = 6.755)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.713E+009  hours   (1.131E+008 days)
    Half-Life from Model Lake :  2.96E+010  hours   (1.233E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.91e-005       10.3         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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