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Search term: MF = 'C_{13}H_{16}ClN_{3}OS'
ChemSpider 2D Image | 5-(1-(2-Chloro-5-methylphenoxy)ethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol | C13H16ClN3OS

5-(1-(2-Chloro-5-methylphenoxy)ethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC13H16ClN3OS
  • Average mass297.804 Da
  • Monoisotopic mass297.070251 Da
  • ChemSpider ID2914642

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-2,4-dihydro- [ACD/Index Name]
5-(1-(2-Chloro-5-methylphenoxy)ethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
5-[1-(2-Chlor-5-methylphenoxy)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[1-(2-Chloro-5-methylphenoxy)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[1-(2-Chloro-5-méthylphénoxy)éthyl]-4-éthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
588692-06-2 [RN]
[588692-06-2] [RN]
3-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
5-[(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazole-3-thiol
5-[1-(2-Chloro-5-methyl-phenoxy)-ethyl]-4-ethyl-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03944379 [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: 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: 1.624
Molar Refractivity: 80.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 40.00
ACD/KOC (pH 5.5): 272.74
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 16.32
Polar Surface Area: 79 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 227.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.9142
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -6.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8201
   Biowin2 (Non-Linear Model)     :   0.9073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1473  (months      )
   Biowin4 (Primary Survey Model) :   3.4668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2199
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9131
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 11.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.0759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.1034 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2692
      Log Koc:  3.430 

 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 = 3.034 (BCF = 1080)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+005  hours   (7518 days)
    Half-Life from Model Lake : 1.968E+006  hours   (8.202E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0273          1.52         1000       
   Water     9.26            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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