ChemSpider 2D Image | 4,5-Diphenyl-4H-1,2,4-triazole-3-thiol | C14H11N3S

4,5-Diphenyl-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC14H11N3S
  • Average mass253.322 Da
  • Monoisotopic mass253.067368 Da
  • ChemSpider ID590137

More details:

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

3,4-diphenyl-1,2,4-triazoline-5-thione
3,4-diphenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4,5-diphenyl- [ACD/Index Name]
4,5-DIPHENYL-2,4-DIHYDRO-(1,2,4)TRIAZOLE-3-THIONE
4,5-Diphenyl-2,4-dihydro-[1,2,4]triazole-3-thione
4,5-Diphenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4,5-Diphenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4,5-Diphényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4,5-diphenyl-2H-1,2,4-triazole-3-thione
4,5-Diphenyl-4H-1,2,4-triazole-3-thiol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00099437 [DBID]
BAS 01365704 [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: 450.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.5±24.0 °C
    Index of Refraction: 1.688
    Molar Refractivity: 76.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 26.15
    ACD/KOC (pH 5.5): 198.19
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.63
    Polar Surface Area: 70 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 201.4±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  1.617
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0933
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1673
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2497
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 10.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.0034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.8505 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2154
      Log Koc:  3.333 

 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 = 3.039 (BCF = 1093)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7282  hours   (303.4 days)
    Half-Life from Model Lake : 7.957E+004  hours   (3315 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0397          1.2          1000       
   Water     12.6            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  21.2            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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