ChemSpider 2D Image | 5-phenyl-1,2,4-triazine-3-thiol | C9H7N3S


  • Molecular FormulaC9H7N3S
  • Average mass189.237 Da
  • Monoisotopic mass189.036072 Da
  • ChemSpider ID2300918

More details:

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

1,2,4-Triazine-3(2H)-thione, 5-phenyl- [ACD/Index Name]
1,2,4-triazine-3-thiol, 5-phenyl-
15969-28-5 [RN]
5-Phenyl-1,2,4-triazin-3(2H)-thion [German] [ACD/IUPAC Name]
5-Phenyl-1,2,4-triazine-3(2H)-thione [ACD/IUPAC Name]
5-Phényl-1,2,4-triazine-3(2H)-thione [French] [ACD/IUPAC Name]

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

I 319 [DBID]
ZINC00157499 [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: 297.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 133.6±22.6 °C
    Index of Refraction: 1.701
    Molar Refractivity: 55.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.79
    ACD/KOC (pH 5.5): 164.91
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.76
    ACD/KOC (pH 7.4): 164.34
    Polar Surface Area: 69 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 143.2±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) =  4.37
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  406.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  159.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
        Subcooled liquid VP: 5.76E-006 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):  9.21
           log Kow used: 4.37 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.42079 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.63E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.597E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.37  (KowWin est)
      Log Kaw used:  -3.405  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.775
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7855
       Biowin2 (Non-Linear Model)     :   0.8929
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8030  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5796  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2027
       Biowin6 (MITI Non-Linear Model):   0.0783
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6166
     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):  0.000768 Pa (5.76E-006 mm Hg)
      Log Koa (Koawin est  ): 7.775
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00391 
           Octanol/air (Koa) model:  1.46E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.124 
           Mackay model           :  0.238 
           Octanol/air (Koa) model:  0.00117 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  69.6820 E-12 cm3/molecule-sec
          Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.842 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  803.7
          Log Koc:  2.905 
     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 = 2.664 (BCF = 461.5)
           log Kow used: 4.37 (estimated)
     Volatilization from Water:
        Henry LC:  9.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      85.04  hours   (3.543 days)
        Half-Life from Model Lake :       1043  hours   (43.46 days)
     Removal In Wastewater Treatment:
        Total removal:              49.24  percent
        Total biodegradation:        0.47  percent
        Total sludge adsorption:    48.51  percent
        Total to Air:                0.26  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.342           3.68         1000       
       Water     22              360          1000       
       Soil      71.4            720          1000       
       Sediment  6.3             3.24e+003    0          
         Persistence Time: 495 hr

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