ChemSpider 2D Image | 2-(1H-1,2,4-triazol-5-ylthio)propanoic acid | C5H7N3O2S

2-(1H-1,2,4-triazol-5-ylthio)propanoic acid

  • Molecular FormulaC5H7N3O2S
  • Average mass173.193 Da
  • Monoisotopic mass173.025894 Da
  • ChemSpider ID2069227

More details:

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

2-(1H-1,2,4-Triazol-3-ylsulfanyl)propanoic acid [ACD/IUPAC Name]
2-(1H-1,2,4-Triazol-3-ylsulfanyl)propansäure [German] [ACD/IUPAC Name]
2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
2-(1H-1,2,4-triazol-5-ylthio)propanoic acid
Acide 2-(1H-1,2,4-triazol-3-ylsulfanyl)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-(1H-1,2,4-triazol-5-ylthio)- [ACD/Index Name]
(2S)-2-(1H-1,2,4-Triazol-5-ylsulfanyl)propanoic acid [ACD/IUPAC Name]
2-((1H-1,2,4-triazol-3-yl)thio)propanoic acid
2-((1H-1,2,4-triazol-5-yl)thio)propanoic acid
2-(2H-[1,2,4]Triazol-3-ylsulfanyl)-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02776428 [DBID]
SDCCGMLS-0065797.P001 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 430.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 214.4±29.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 39.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): -2.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 87.3±5.0 dyne/cm
    Molar Volume: 114.1±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-006  (Modified Grain method)
    Subcooled liquid VP: 6.07E-005 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):  1.33e+005
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   4.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.436E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -10.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7378
   Biowin2 (Non-Linear Model)     :   0.7672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1810  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3360
   Biowin6 (MITI Non-Linear Model):   0.2142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6820
 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):  0.00809 Pa (6.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6810 E-12 cm3/molecule-sec
      Half-Life =     0.843 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.29
      Log Koc:  1.636 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+009  hours   (7.296E+007 days)
    Half-Life from Model Lake :  1.91E+010  hours   (7.96E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.05e-005       20.2         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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