ChemSpider 2D Image | 5-(cyclohexylmethyl)-4-methyl-2H-1,2,4-triazole-3-thione | C10H17N3S

5-(cyclohexylmethyl)-4-methyl-2H-1,2,4-triazole-3-thione

  • Molecular FormulaC10H17N3S
  • Average mass211.327 Da
  • Monoisotopic mass211.114319 Da
  • ChemSpider ID12800435

More details:

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

3-(cyclohexylmethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
3H-1,2,4-Triazole-3-thione, 5-(cyclohexylmethyl)-2,4-dihydro-4-methyl- [ACD/Index Name]
5-(Cyclohexylmethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(Cyclohexylmethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(Cyclohexylméthyl)-4-méthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(cyclohexylmethyl)-4-methyl-2H-1,2,4-triazole-3-thione
869944-84-3 [RN]
3-(cyclohexylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
5-Cyclohexylmethyl-4-methyl-4H-[1,2,4]triazole-3-thiol
VS-06439

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

MFCD03423487 [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: 367.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.7±23.2 °C
    Index of Refraction: 1.660
    Molar Refractivity: 60.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 2.43
    ACD/KOC (pH 5.5): 26.11
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.42
    Polar Surface Area: 70 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 164.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000578 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):  22.34
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -3.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.6422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1392
   Biowin6 (MITI Non-Linear Model):   0.0674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0741
 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):  0.0771 Pa (0.000578 mm Hg)
  Log Koa (Koawin est  ): 7.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-005 
       Octanol/air (Koa) model:  4.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.000352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0601 E-12 cm3/molecule-sec
      Half-Life =     0.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+004
      Log Koc:  4.224 

 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 = 2.215 (BCF = 164.2)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      102.6  hours   (4.274 days)
    Half-Life from Model Lake :       1241  hours   (51.7 days)

 Removal In Wastewater Treatment:
    Total removal:              21.80  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.18  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.747           21.3         1000       
   Water     16.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.44            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement