ChemSpider 2D Image | CHEMBRDG-BB 7988698 | C11H12N4O2S

CHEMBRDG-BB 7988698

  • Molecular FormulaC11H12N4O2S
  • Average mass264.304 Da
  • Monoisotopic mass264.068085 Da
  • ChemSpider ID754807

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

3-{[4-Methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid [ACD/IUPAC Name]
3-{[4-Methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propansäure [German] [ACD/IUPAC Name]
3-{[4-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
3-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
333786-74-6 [RN]
Acide 3-{[4-méthyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoïque [French] [ACD/IUPAC Name]
CHEMBRDG-BB 7988698
Propanoic acid, 3-[[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
3-((4-METHYL-5-(3-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)PROPANOIC ACID
3-((4-Methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40756183 [DBID]
SDCCGMLS-0065665.P001 [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: 552.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 287.6±32.9 °C
    Index of Refraction: 1.684
    Molar Refractivity: 70.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.45
    ACD/LogD (pH 7.4): -2.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 185.9±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 7.65E-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):  4192
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7547e+005 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 :   9.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -13.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5398
   Biowin2 (Non-Linear Model)     :   0.1494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8332  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2056
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2546
 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):  0.000102 Pa (7.65E-007 mm Hg)
  Log Koa (Koawin est  ): 14.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0294 
       Octanol/air (Koa) model:  113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.515 
       Mackay model           :  0.702 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2212 E-12 cm3/molecule-sec
      Half-Life =     0.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3079
      Log Koc:  3.488 

 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: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+012  hours   (4.206E+010 days)
    Half-Life from Model Lake : 1.101E+013  hours   (4.588E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5e-008          22.9         1000       
   Water     32.2            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 628 hr

    Click to predict properties on the Chemicalize site


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