ChemSpider 2D Image | 4-Ethyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol | C9H10N4S

4-Ethyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol

  • Molecular FormulaC9H10N4S
  • Average mass206.268 Da
  • Monoisotopic mass206.062622 Da
  • ChemSpider ID663303

More details:

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

26029-01-6 [RN]
3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-(4-pyridinyl)- [ACD/Index Name]
4-ethyl-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
4-Ethyl-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Ethyl-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Éthyl-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-ethyl-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-ETHYL-5-(PYRIDIN-4-YL)-2H-1,2,4-TRIAZOLE-3-THIONE
4-ethyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
4-Ethyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2873/0121077 [DBID]
AG-664/36605010 [DBID]
MFCD03286275 [DBID]
ZINC00221566 [DBID]
ZINC00269604 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 413.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.0±29.3 °C
Index of Refraction: 1.700
Molar Refractivity: 59.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.77
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 153.2±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):  415.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  755.8
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3609.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.663E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -8.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7049
   Biowin2 (Non-Linear Model)     :   0.7564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2743
   Biowin6 (MITI Non-Linear Model):   0.1117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4740
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 10.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.00679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6686 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  802.1
      Log Koc:  2.904 

 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 = 0.860 (BCF = 7.247)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.87E+006  hours   (3.696E+005 days)
    Half-Life from Model Lake : 9.676E+007  hours   (4.032E+006 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       0.00116         1.85         1000       
   Water     22.6            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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