ChemSpider 2D Image | 5-BENZYL-4-PHENYL-4H-(1,2,4)TRIAZOLE-3-THIOL | C15H13N3S

5-BENZYL-4-PHENYL-4H-(1,2,4)TRIAZOLE-3-THIOL

  • Molecular FormulaC15H13N3S
  • Average mass267.349 Da
  • Monoisotopic mass267.083008 Da
  • ChemSpider ID580899

More details:

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

22478-90-6 [RN]
3-benzyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-phenyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-Benzyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Benzyl-4-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-BENZYL-4-PHENYL-4H-(1,2,4)TRIAZOLE-3-THIOL
MFCD00617796 [MDL number]
[22478-90-6] [RN]
3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione
More...

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

MFCD00275329 [DBID]
BAS 01556349 [DBID]
MLS000068991 [DBID]
SMR000010675 [DBID]
ZINC00003576 [DBID]
ZINC00239070 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 473.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.2±26.8 °C
    Index of Refraction: 1.672
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 19.30
    ACD/KOC (pH 5.5): 135.49
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 1.79
    ACD/KOC (pH 7.4): 12.58
    Polar Surface Area: 70 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 217.5±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-010  (Modified Grain method)
    Subcooled liquid VP: 7.52E-008 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):  0.5137
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.499E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1413
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0699
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3715
 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):  1E-005 Pa (7.52E-008 mm Hg)
  Log Koa (Koawin est  ): 10.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  0.00791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5487 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3891
      Log Koc:  3.590 

 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 = 3.417 (BCF = 2612)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5633  hours   (234.7 days)
    Half-Life from Model Lake : 6.159E+004  hours   (2566 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0307          1.19         1000       
   Water     8.41            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  40.1            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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