ChemSpider 2D Image | 4-(4-Methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C18H19N3O3S

4-(4-Methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID1165128

More details:

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

305336-64-5 [RN]
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
4-(4-Methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(4-Methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(4-Méthylphényl)-5-(3,4,5-triméthoxyphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
4-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol
4-(p-tolyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
4-(p-Tolyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
4-p-Tolyl-5-(3,4,5-trimethoxy-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02171013 [DBID]
ZINC01266091 [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: 537.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.8±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 98.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 35.66
    ACD/KOC (pH 5.5): 225.60
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 1.06
    ACD/KOC (pH 7.4): 6.70
    Polar Surface Area: 97 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 281.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.3553
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0094812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.889E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2379
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1059  (months      )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4531
   Biowin6 (MITI Non-Linear Model):   0.1356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3808
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 13.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.6248 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.992 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5763
      Log Koc:  3.761 

 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 = 3.084 (BCF = 1213)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.791E+007  hours   (1.579E+006 days)
    Half-Life from Model Lake : 4.135E+008  hours   (1.723E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0179          0.966        1000       
   Water     9.04            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  22.6            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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