ChemSpider 2D Image | 4-(2,5-Dimethoxyphenyl)-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol | C15H15N3O2S2

4-(2,5-Dimethoxyphenyl)-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC15H15N3O2S2
  • Average mass333.428 Da
  • Monoisotopic mass333.060577 Da
  • ChemSpider ID821710

More details:

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

4-(2,5-Dimethoxyphenyl)-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol
4H-1,2,4-triazole-3-thiol, 4-(2,5-dimethoxyphenyl)-5-(2-thienylmethyl)-
4-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
4-(2,5-dimethoxyphenyl)-5-(2-thienylmethyl)-1,2,4-triazole-3-thiol
4-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
4-(2,5-Dimethoxy-phenyl)-5-thiophen-2-ylmethyl-4H-[1,2,4]triazole-3-thiol
672341-07-0 [RN]
AC1LJ5WY
AGN-PC-0JYDSK
More...

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

A3334/0141616 [DBID]
BAS 07778967 [DBID]
ZINC00542941 [DBID]
ZINC01312400 [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: 483.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.1±31.5 °C
    Index of Refraction: 1.677
    Molar Refractivity: 91.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 13.85
    ACD/KOC (pH 5.5): 175.12
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.93
    Polar Surface Area: 106 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 243.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-011  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.2193
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -7.879  (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)         :   1.1175
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2170  (months      )
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2317
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2293
 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):  4.53E-007 Pa (3.4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62 
       Octanol/air (Koa) model:  3.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.8080 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.972 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1091
      Log Koc:  3.038 

 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 = 3.403 (BCF = 2530)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.31E+006  hours   (1.379E+005 days)
    Half-Life from Model Lake : 3.611E+007  hours   (1.505E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.0159          0.966        1000       
   Water     6.43            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  39.4            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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