ChemSpider 2D Image | ({4-Methyl-5-[4-(propionylamino)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid | C14H16N4O3S

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

  • Molecular FormulaC14H16N4O3S
  • Average mass320.367 Da
  • Monoisotopic mass320.094299 Da
  • ChemSpider ID826353

More details:

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

({4-Methyl-5-[4-(propionylamino)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid [ACD/IUPAC Name]
({4-Methyl-5-[4-(propionylamino)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4-methyl-5-[4-[(1-oxopropyl)amino]phenyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
Acide ({4-méthyl-5-[4-(propionylamino)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétique [French] [ACD/IUPAC Name]
({4-methyl-5-[4-(propanoylamino)phenyl]-4H-1,2,4-triazol-2-ium-3-yl}sulfanyl)acetate
({4-methyl-5-[4-(propionylamino)phenyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
2-((4-methyl-5-(4-propionamidophenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
2-[[4-methyl-5-[4-(propanoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
500266-45-5 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.660
    Molar Refractivity: 85.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 122 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 230.5±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  447.4
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8009.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.636E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -16.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8779
   Biowin2 (Non-Linear Model)     :   0.8574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1994
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0339
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  2.52E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3211 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  742.8
      Log Koc:  2.871 

 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: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+015  hours   (5.293E+013 days)
    Half-Life from Model Lake : 1.386E+016  hours   (5.774E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.41e-008       15.7         1000       
   Water     28.6            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 656 hr

    Click to predict properties on the Chemicalize site


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