ChemSpider 2D Image | 5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-2-(4-morpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C17H24N4O2S

5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-2-(4-morpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID604578

More details:






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

3H-1,2,4-Triazole-3-thione, 5-[(3,4-dimethylphenoxy)methyl]-2,4-dihydro-4-methyl-2-(4-morpholinylmethyl)- [ACD/Index Name]
5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-2-(4-morpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-2-(4-morpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[(3,4-Diméthylphénoxy)méthyl]-4-méthyl-2-(4-morpholinylméthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3-[(3,4-dimethylphenoxy)methyl]-4-methyl-1-(morpholin-4-ylmethyl)-1,2,4-triazoline-5-thione
3-[(3,4-dimethylphenoxy)methyl]-4-methyl-1-[(morpholin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
311791-78-3 [RN]
5-[(3,4-dimethylphenoxy)methyl]-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
5-[(3,4-dimethylphenoxy)methyl]-4-methyl-2-(morpholin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
AC1LEX46
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1675/0071458 [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: 470.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.3±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.13
    ACD/KOC (pH 5.5): 153.07
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.66
    ACD/KOC (pH 7.4): 163.14
    Polar Surface Area: 73 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 276.9±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) =  3.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.49E-010  (Modified Grain method)
        Subcooled liquid VP: 4.8E-008 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):  3.115
           log Kow used: 3.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  75.544 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 :   1.12E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.081E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.87  (KowWin est)
      Log Kaw used:  -9.339  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.209
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4804
       Biowin2 (Non-Linear Model)     :   0.1827
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9036  (months      )
       Biowin4 (Primary Survey Model) :   3.1927  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1997
       Biowin6 (MITI Non-Linear Model):   0.0301
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.4234
     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):  6.4E-006 Pa (4.8E-008 mm Hg)
      Log Koa (Koawin est  ): 13.209
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.469 
           Octanol/air (Koa) model:  3.97 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.944 
           Mackay model           :  0.974 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 364.9630 E-12 cm3/molecule-sec
          Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.101 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1017
          Log Koc:  3.008 
    
     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 = 2.283 (BCF = 191.7)
           log Kow used: 3.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.758E+007  hours   (4.066E+006 days)
        Half-Life from Model Lake : 1.065E+009  hours   (4.436E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.50  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    24.23  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       0.0013          0.703        1000       
       Water     8.98            1.44e+003    1000       
       Soil      89.1            2.88e+003    1000       
       Sediment  1.96            1.3e+004     0          
         Persistence Time: 2.77e+003 hr
    
    
    
    
                        

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