ChemSpider 2D Image | 4-ETHYL-5-M-TOLYL-4H-(1,2,4)TRIAZOLE-3-THIOL | C11H13N3S

4-ETHYL-5-M-TOLYL-4H-(1,2,4)TRIAZOLE-3-THIOL

  • Molecular FormulaC11H13N3S
  • Average mass219.306 Da
  • Monoisotopic mass219.083023 Da
  • ChemSpider ID690015

More details:

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

305337-12-6 [RN]
3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-(3-methylphenyl)- [ACD/Index Name]
4-Ethyl-2,4-dihydro-5-(3-methylphenyl)-3H-1,2,4-triazole-3-thione
4-Ethyl-5-(3-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Ethyl-5-(3-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Éthyl-5-(3-méthylphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-Ethyl-5-(m-tolyl)-4H-1,2,4-triazole-3-thiol
4-ETHYL-5-M-TOLYL-4H-(1,2,4)TRIAZOLE-3-THIOL
4-Ethyl-5-m-tolyl-4H-[1,2,4]triazole-3-thiol
[305337-12-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01163894 [DBID]
BAS 02138591 [DBID]
ZINC00288552 [DBID]
ZINC00617399 [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: 395.6±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: 193.0±25.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 65.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 6.85
    ACD/KOC (pH 5.5): 72.28
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.92
    Polar Surface Area: 70 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 179.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  21.27
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.565E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -5.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9080
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3105
   Biowin6 (MITI Non-Linear Model):   0.1567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5389
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 9.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.000432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.0334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.2040 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1299
      Log Koc:  3.114 

 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 = 2.197 (BCF = 157.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+004  hours   (451.7 days)
    Half-Life from Model Lake : 1.184E+005  hours   (4932 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0667          1.72         1000       
   Water     16.9            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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