Found 1652 results

Search term: MF = 'C_{11}H_{12}ClN_{3}OS'
ChemSpider 2D Image | 5-[1-(2-Chlorophenoxy)ethyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C11H12ClN3OS

5-[1-(2-Chlorophenoxy)ethyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC11H12ClN3OS
  • Average mass269.750 Da
  • Monoisotopic mass269.038971 Da
  • ChemSpider ID3699769

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[1-(2-chlorophenoxy)ethyl]-2,4-dihydro-4-methyl- [ACD/Index Name]
5-[1-(2-Chlorophenoxy)ethyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[1-(2-Chlorophénoxy)éthyl]-4-méthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-[1-(2-Chlorphenoxy)ethyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
588673-74-9 [RN]
3-[1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
5-(1-(2-Chlorophenoxy)ethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
5-[(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol
5-[1-(2-Chloro-phenoxy)-ethyl]-4-methyl-4H-[1,2,4]triazole-3-thiol
VS-03801

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

MFCD03943498 [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: 442.1±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.2±30.4 °C
    Index of Refraction: 1.647
    Molar Refractivity: 71.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 8.82
    ACD/KOC (pH 5.5): 92.59
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.75
    Polar Surface Area: 79 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 195.7±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  10.21
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.484E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -6.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2207
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6628
 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):  8.49E-005 Pa (6.37E-007 mm Hg)
  Log Koa (Koawin est  ): 10.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  0.448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2665 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 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 = 2.234 (BCF = 171.4)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.517E+005  hours   (1.049E+004 days)
    Half-Life from Model Lake : 2.746E+006  hours   (1.144E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0361          1.7          1000       
   Water     14.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  2.15            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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