ChemSpider 2D Image | 4-Benzyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C15H13N3S

4-Benzyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC15H13N3S
  • Average mass267.349 Da
  • Monoisotopic mass267.083008 Da
  • ChemSpider ID574407

More details:

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

23282-96-4 [RN]
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-phenyl-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Benzyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Benzyl-5-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
MFCD00662348 [MDL number]
4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione
4-Benzyl-5-phenyl-4H-[1,2,4]triazole-3-thiol
4H-1,2,4-triazole-3-thiol, 5-phenyl-4-(phenylmethyl)
5-phenyl-4-benzyl-1,2,4-triazole-3-thiol

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

BIM-0035920.P001 [DBID]
CBMicro_036004 [DBID]
Maybridge1_006419 [DBID]
MLS000036378 [DBID]
SMR000059245 [DBID]
ZINC00010246 [DBID]
ZINC04886961 [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: 396.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.3±25.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.99
    ACD/KOC (pH 5.5): 1076.52
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 96.10
    ACD/KOC (pH 7.4): 855.07
    Polar Surface Area: 60 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) =  4.43

 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):  3.107
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -6.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0866
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6772  (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): -0.2571
 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  ): 11.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  0.0366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.8270 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 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    :  1.749E+004
      Log Koc:  4.243 

 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 = 2.712 (BCF = 515.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.171E+005  hours   (9045 days)
    Half-Life from Model Lake : 2.368E+006  hours   (9.868E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0562          1.75         1000       
   Water     14.5            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  9.29            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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