ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole | C17H17N3O2S

3-(3,4-Dimethoxyphenyl)-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID601514

More details:






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

3-(3,4-Dimethoxyphenyl)-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-5-(méthylsulfanyl)-4-phényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-(3,4-dimethoxyphenyl)-5-(methylthio)-4-phenyl- [ACD/Index Name]
1,2-dimethoxy-4-(5-methylthio-4-phenyl(1,2,4-triazol-3-yl))benzene
3-(3,4-dimethoxyphenyl)-5-(methylthio)-4-phenyl-4H-1,2,4-triazole
3-(3,4-dimethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
3-(3,4-Dimethoxy-phenyl)-5-methylsulfanyl-4-phenyl-4H-[1,2,4]triazole
332413-05-5 [RN]
MFCD00716686
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0898/0042187 [DBID]
AG-205/36484061 [DBID]
EU-0017662 [DBID]
ZINC00060607 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 522.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 270.0±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 93.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.23
    ACD/KOC (pH 5.5): 1950.67
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 277.24
    ACD/KOC (pH 7.4): 1950.77
    Polar Surface Area: 74 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 265.8±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) =  3.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  469.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.37E-009  (Modified Grain method)
        Subcooled liquid VP: 1.59E-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):  7.811
           log Kow used: 3.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6629 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.35E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.307E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.55  (KowWin est)
      Log Kaw used:  -11.750  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.300
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9836
       Biowin2 (Non-Linear Model)     :   0.9906
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3814  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5345  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1956
       Biowin6 (MITI Non-Linear Model):   0.0369
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4081
     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):  2.12E-005 Pa (1.59E-007 mm Hg)
      Log Koa (Koawin est  ): 15.300
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.142 
           Octanol/air (Koa) model:  490 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.836 
           Mackay model           :  0.919 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.5220 E-12 cm3/molecule-sec
          Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.332 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.159E+005
          Log Koc:  5.334 
    
     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 = 2.036 (BCF = 108.7)
           log Kow used: 3.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.435E+010  hours   (1.015E+009 days)
        Half-Life from Model Lake : 2.657E+011  hours   (1.107E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.22  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    14.03  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       2.68e-006       6.66         1000       
       Water     11.5            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.94            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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