ChemSpider 2D Image | 4-(4-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazole-3-thiol | C15H12N4O2S

4-(4-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC15H12N4O2S
  • Average mass312.346 Da
  • Monoisotopic mass312.068085 Da
  • ChemSpider ID689667

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(4-methylphenyl)-5-(4-nitrophenyl)- [ACD/Index Name]
4-(4-Methylphenyl)-5-(4-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(4-Methylphenyl)-5-(4-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(4-Méthylphényl)-5-(4-nitrophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(4-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazole-3-thiol
493013-14-2 [RN]
3-{4-nitrophenyl}-4-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazole
4-(4-methylphenyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
4-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-thiol
5-(4-Nitrophenyl)-4-(p-tolyl)-4H-1,2,4-triazole-3-thiol
More...

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

AG-690/40697994 [DBID]
BAS 02070427 [DBID]
ZINC00287796 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 468.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.4±31.5 °C
    Index of Refraction: 1.712
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 5.84
    ACD/KOC (pH 5.5): 60.88
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.98
    Polar Surface Area: 106 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 221.9±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-009 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):  0.1474
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.991E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5586
   Biowin2 (Non-Linear Model)     :   0.3392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1709
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0811
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 12.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.3281 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4022
      Log Koc:  3.604 

 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 = 3.320 (BCF = 2089)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+006  hours   (7.74E+004 days)
    Half-Life from Model Lake : 2.027E+007  hours   (8.444E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0187          1.06         1000       
   Water     7.22            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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