ChemSpider 2D Image | 4-Benzyl-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C17H17N3O2S

4-Benzyl-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID611580

More details:






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

299921-16-7 [RN]
3H-1,2,4-Triazole-3-thione, 5-(3,4-dimethoxyphenyl)-2,4-dihydro-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Benzyl-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Benzyl-5-(3,4-diméthoxyphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
MFCD01870963 [MDL number]
4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
4-benzyl-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
4-Benzyl-5-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazole-3-thiol
4-Benzyl-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2158/0090647 [DBID]
AG-205/13459287 [DBID]
BAS 01290490 [DBID]
EU-0018842 [DBID]
ZINC00082874 [DBID]
ZINC00531757 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 525.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.5±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 15.48
    ACD/KOC (pH 5.5): 119.42
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.15
    Polar Surface Area: 88 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 260.9±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) =  4.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  529.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  226.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
        Subcooled liquid VP: 4.76E-009 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):  2.795
           log Kow used: 4.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.087886 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.54E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.040E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.08  (KowWin est)
      Log Kaw used:  -9.201  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.281
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1937
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3272  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7399  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2661
       Biowin6 (MITI Non-Linear Model):   0.0745
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0875
     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):  6.35E-007 Pa (4.76E-009 mm Hg)
      Log Koa (Koawin est  ): 13.281
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.73 
           Octanol/air (Koa) model:  4.69 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 185.1712 E-12 cm3/molecule-sec
          Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.693 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9048
          Log Koc:  3.957 
    
     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 = 2.439 (BCF = 274.7)
           log Kow used: 4.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.879E+007  hours   (2.866E+006 days)
        Half-Life from Model Lake : 7.504E+008  hours   (3.127E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              33.85  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.50  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       0.0197          1.39         1000       
       Water     12.8            900          1000       
       Soil      83.5            1.8e+003     1000       
       Sediment  3.65            8.1e+003     0          
         Persistence Time: 1.53e+003 hr
    
    
    
    
                        

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