ChemSpider 2D Image | 4-Methyl-2-(4-morpholinylmethyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C13H17N5OS

4-Methyl-2-(4-morpholinylmethyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC13H17N5OS
  • Average mass291.372 Da
  • Monoisotopic mass291.115387 Da
  • ChemSpider ID1240651

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-2-(4-morpholinylmethyl)-5-(4-pyridinyl)- [ACD/Index Name]
4-Methyl-2-(4-morpholinylmethyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Methyl-2-(4-morpholinylmethyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Méthyl-2-(4-morpholinylméthyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-methyl-1-(morpholin-4-ylmethyl)-3-(4-pyridyl)-1,2,4-triazoline-5-thione
4-methyl-1-[(morpholin-4-yl)methyl]-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
4-methyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-methyl-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
4-methyl-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione
697232-32-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3621/0153531 [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: 409.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.5±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 81.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.22
    ACD/LogD (pH 5.5): -0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.83
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.22
    Polar Surface Area: 76 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 212.5±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  634.2
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8292e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.106E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1118
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0234  (months      )
   Biowin4 (Primary Survey Model) :   3.3163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0167
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3382
 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):  6.96E-005 Pa (5.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.6806 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.585 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501.3
      Log Koc:  2.700 

 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 = 0.506 (BCF = 3.203)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.914E+009  hours   (2.464E+008 days)
    Half-Life from Model Lake : 6.451E+010  hours   (2.688E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       4.71e-006       0.886        1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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