ChemSpider 2D Image | 2-{[5-(1-Benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid | C18H18N4O3S

2-{[5-(1-Benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid

  • Molecular FormulaC18H18N4O3S
  • Average mass370.426 Da
  • Monoisotopic mass370.109955 Da
  • ChemSpider ID2045632

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

2-{[5-(1-Benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid [ACD/IUPAC Name]
2-{[5-(1-Benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propansäure [German] [ACD/IUPAC Name]
2-{[5-(1-benzyl-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
282523-27-7 [RN]
Acide 2-{[5-(1-benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[[5-[1,2-dihydro-2-oxo-1-(phenylmethyl)-3-pyridinyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-((5-(1-benzyl-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)propanoic acid
2-([5-(1-Benzyl-2-Oxo-1,2-Dihydro-3-Pyridinyl)-4-Methyl-4H-1,2,4-Triazol-3-Yl]Sulfanyl)Propanoic Acid
2-([5-(1-BENZYL-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)-4-METHYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)PROPANOICACID
2-[[5-(1-benzyl-2-oxopyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00141403 [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: 670.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 359.1±34.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): -0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 114 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 272.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-012  (Modified Grain method)
    Subcooled liquid VP: 5.16E-010 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):  85.38
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2572.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9821
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9092  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1280
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3569
 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):  6.88E-008 Pa (5.16E-010 mm Hg)
  Log Koa (Koawin est  ): 19.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.6 
       Octanol/air (Koa) model:  4.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8468 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.771E+004
      Log Koc:  4.443 

 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: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.177E+015  hours   (2.991E+014 days)
    Half-Life from Model Lake :  7.83E+016  hours   (3.262E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       4.19e-009       1.54         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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