ChemSpider 2D Image | 4-Ethyl-5-(1-(m-tolyloxy)ethyl)-4H-1,2,4-triazole-3-thiol | C13H17N3OS

4-Ethyl-5-(1-(m-tolyloxy)ethyl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC13H17N3OS
  • Average mass263.359 Da
  • Monoisotopic mass263.109222 Da
  • ChemSpider ID3066141

More details:

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

3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-[1-(3-methylphenoxy)ethyl]- [ACD/Index Name]
4-Ethyl-2,4-dihydro-5-[1-(3-methylphenoxy)ethyl]-3H-1,2,4-triazole-3-thione
4-Ethyl-5-(1-(m-tolyloxy)ethyl)-4H-1,2,4-triazole-3-thiol
4-Ethyl-5-[1-(3-methylphenoxy)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Ethyl-5-[1-(3-methylphenoxy)ethyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Éthyl-5-[1-(3-méthylphénoxy)éthyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
588673-95-4 [RN]
[588673-95-4] [RN]
4-ethyl-3-[1-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
4-Ethyl-5-(1-m-tolyloxy-ethyl)-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03943520 [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: 441.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.0±29.3 °C
Index of Refraction: 1.611
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 9.36
ACD/KOC (pH 5.5): 95.09
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.52
Polar Surface Area: 79 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 217.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-009  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  5.115
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.361E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0189
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3244
   Biowin6 (MITI Non-Linear Model):   0.1529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6063
 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):  6.57E-005 Pa (4.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8510 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1628
      Log Koc:  3.212 

 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 = 2.537 (BCF = 344.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+005  hours   (5237 days)
    Half-Life from Model Lake : 1.371E+006  hours   (5.713E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0382          1.23         1000       
   Water     15              900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  5.64            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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