ChemSpider 2D Image | {[4-Methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid | C9H9N3O2S2

{[4-Methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

  • Molecular FormulaC9H9N3O2S2
  • Average mass255.317 Da
  • Monoisotopic mass255.013611 Da
  • ChemSpider ID751936

More details:

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

{[4-Methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[4-Methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
2-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
497174-93-3 [RN]
Acetic acid, 2-[[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
Acide {[4-méthyl-5-(2-thiényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
[(4-methyl-5-thien-2-yl-4h-1,2,4-triazol-3-yl)thio]acetic ac
[(4-Methyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetic acid
[497174-93-3] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 521.2±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 269.0±31.8 °C
    Index of Refraction: 1.743
    Molar Refractivity: 66.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 122 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 67.6±7.0 dyne/cm
    Molar Volume: 163.4±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1701
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.952E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -10.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6987
   Biowin2 (Non-Linear Model)     :   0.5066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8650  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7758 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  905.1
      Log Koc:  2.957 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.171E+009  hours   (1.321E+008 days)
    Half-Life from Model Lake :  3.46E+010  hours   (1.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.03e-005       11.3         1000       
   Water     25.6            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 683 hr

    Click to predict properties on the Chemicalize site


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