ChemSpider 2D Image | 5-(4-Chloro-2-methyl-phenoxymethyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiol | C16H20ClN3OS

5-(4-Chloro-2-methyl-phenoxymethyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiol

  • Molecular FormulaC16H20ClN3OS
  • Average mass337.867 Da
  • Monoisotopic mass337.101563 Da
  • ChemSpider ID1780158

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-2,4-dihydro- [ACD/Index Name]
5-(4-Chloro-2-methyl-phenoxymethyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiol
5-[(4-Chlor-2-methylphenoxy)methyl]-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[(4-Chloro-2-methylphenoxy)methyl]-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[(4-Chloro-2-méthylphénoxy)méthyl]-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
748793-45-5 [RN]
3-[(4-chloro-2-methyl-phenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
5-(4-Chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
MFCD03655054 [MDL number]

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

MLS000536073 [DBID]
SMR000155439 [DBID]
ZINC03266617 [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: 449.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.8±31.5 °C
Index of Refraction: 1.661
Molar Refractivity: 91.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 205.18
ACD/KOC (pH 5.5): 1571.66
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 175.67
ACD/KOC (pH 7.4): 1345.68
Polar Surface Area: 69 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 248.5±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  0.03647
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -6.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8010
   Biowin2 (Non-Linear Model)     :   0.8471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0587  (months      )
   Biowin4 (Primary Survey Model) :   3.4090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2616
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1487
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.2014 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3941
      Log Koc:  3.596 

 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 = 4.081 (BCF = 1.206e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+005  hours   (7772 days)
    Half-Life from Model Lake : 2.035E+006  hours   (8.479E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.0154          1.44         1000       
   Water     2.42            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  62.1            1.3e+004     0          
     Persistence Time: 4.12e+003 hr

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