ChemSpider 2D Image | MFCD01151901 | C13H10N4S

MFCD01151901

  • Molecular FormulaC13H10N4S
  • Average mass254.310 Da
  • Monoisotopic mass254.062622 Da
  • ChemSpider ID597934

More details:

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

16629-40-6 [RN]
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-phenyl-5-(4-pyridinyl)- [ACD/Index Name]
4-phenyl-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
4-Phenyl-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Phenyl-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Phényl-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-phenyl-5-(pyridin-4-yl)-2H-1,2,4-triazole-3-thione
4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
MFCD01151901
[16629-40-6] [RN]
More...

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

A2293/0096584 [DBID]
BAS 01377634 [DBID]
BIM-0025195.P001 [DBID]
CBMicro_025273 [DBID]
MFCD00617794 [DBID]
ZINC00053483 [DBID]
ZINC00158847 [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: 486.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.3±29.3 °C
    Index of Refraction: 1.723
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 20.10
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 190.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  16.53
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -8.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2686
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 11.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3699 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (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 = 2.124 (BCF = 132.9)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.558E+006  hours   (2.316E+005 days)
    Half-Life from Model Lake : 6.063E+007  hours   (2.526E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0114          1.22         1000       
   Water     12.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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