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Search term: MF = 'C_{10}H_{10}N_{4}O_{2}S'

ChemSpider 2D Image | {[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid | C10H10N4O2S

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

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID756169

More details:






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

{[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Acetic acid, 2-[[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
Acide {[4-méthyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
(4-Methyl-5-pyridin-4-yl-4 H -[1,2,4]triazol-3-yls
(4-Methyl-5-pyridin-4-yl-4 H -[1,2,4]triazol-3-ylsulfanyl)-acetic acid
(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)acetic acid
(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
2-((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02054453 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 545.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 284.0±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 66.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 169.7±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1.319e+004
       log Kow used: 0.76 (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 :   7.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.963E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -13.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5465
   Biowin2 (Non-Linear Model)     :   0.1765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1979
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2286
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 14.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  48.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8627 E-12 cm3/molecule-sec
      Half-Life =     1.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1669
      Log Koc:  3.223 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+012  hours   (5.436E+010 days)
    Half-Life from Model Lake : 1.423E+013  hours   (5.93E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.81e-008       37.4         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr




                    

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