ChemSpider 2D Image | 3-Mercapto-5,6-diphenyl-1,2,4-triazine | C15H11N3S


  • Molecular FormulaC15H11N3S
  • Average mass265.333 Da
  • Monoisotopic mass265.067352 Da
  • ChemSpider ID610735

More details:

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

1,2,4-Triazine-3(2H)-thione, 5,6-diphenyl- [ACD/Index Name]
37469-24-2 [RN]
5,6-Diphenyl-1,2,4-triazin-3(2H)-thion [German] [ACD/IUPAC Name]
5,6-Diphenyl-1,2,4-triazine-3(2H)-thione [ACD/IUPAC Name]
5,6-Diphényl-1,2,4-triazine-3(2H)-thione [French] [ACD/IUPAC Name]

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

MFCD00431852 [DBID]
BAS 00478130 [DBID]
CBDivE_012590 [DBID]
ChemDiv1_021029 [DBID]
EU-0027024 [DBID]
NSC 149017 [DBID]
NSC149017 [DBID]
ZINC00081118 [DBID]
ZINC00117074 [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: 398.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.6±23.2 °C
    Index of Refraction: 1.687
    Molar Refractivity: 80.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.63
    ACD/KOC (pH 5.5): 876.19
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.79
    ACD/KOC (pH 7.4): 868.15
    Polar Surface Area: 69 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 211.4±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) =  6.74
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  489.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
        Subcooled liquid VP: 4.99E-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):  0.0338
           log Kow used: 6.74 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0010678 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.77E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.949E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.74  (KowWin est)
      Log Kaw used:  -4.498  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.238
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8774
       Biowin2 (Non-Linear Model)     :   0.9448
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6568  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0050
       Biowin6 (MITI Non-Linear Model):   0.0192
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3181
     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):  6.65E-006 Pa (4.99E-008 mm Hg)
      Log Koa (Koawin est  ): 11.238
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.451 
           Octanol/air (Koa) model:  0.0425 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.942 
           Mackay model           :  0.973 
           Octanol/air (Koa) model:  0.773 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.5915 E-12 cm3/molecule-sec
          Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.793 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.099E+004
          Log Koc:  4.491 
     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 = 4.493 (BCF = 3.11e+004)
           log Kow used: 6.74 (estimated)
     Volatilization from Water:
        Henry LC:  7.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1229  hours   (51.21 days)
        Half-Life from Model Lake : 1.354E+004  hours   (564.4 days)
     Removal In Wastewater Treatment:
        Total removal:              93.69  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.91  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       0.047           3.59         1000       
       Water     2.29            900          1000       
       Soil      31.5            1.8e+003     1000       
       Sediment  66.2            8.1e+003     0          
         Persistence Time: 3.06e+003 hr

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