ChemSpider 2D Image | 3-[(5-Chloro-2-ethoxybenzyl)sulfanyl]-5-ethyl-1H-1,2,4-triazole | C13H16ClN3OS

3-[(5-Chloro-2-ethoxybenzyl)sulfanyl]-5-ethyl-1H-1,2,4-triazole

  • Molecular FormulaC13H16ClN3OS
  • Average mass297.804 Da
  • Monoisotopic mass297.070251 Da
  • ChemSpider ID576591

More details:

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

1H-1,2,4-Triazole, 3-[[(5-chloro-2-ethoxyphenyl)methyl]thio]-5-ethyl- [ACD/Index Name]
3-[(5-Chlor-2-ethoxybenzyl)sulfanyl]-5-ethyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(5-Chloro-2-ethoxybenzyl)sulfanyl]-5-ethyl-1H-1,2,4-triazole [ACD/IUPAC Name]
3-[(5-Chloro-2-éthoxybenzyl)sulfanyl]-5-éthyl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-[(5-chloro-2-ethoxybenzyl)thio]-5-ethyl-4H-1,2,4-triazole
3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
4-chloro-2-{[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenylethylether
5-(5-Chloro-2-ethoxy-benzylsulfanyl)-3-ethyl-1H-[1,2,4]triazole
5-[(5-chloro-2-ethoxybenzyl)sulfanyl]-3-ethyl-1H-1,2,4-triazole
578001-04-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42350990 [DBID]
MLS000080354 [DBID]
SMR000036429 [DBID]
ZINC00480389 [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: 476.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.1±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 78.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 601.01
    ACD/KOC (pH 5.5): 3393.42
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 599.79
    ACD/KOC (pH 7.4): 3386.54
    Polar Surface Area: 76 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 228.1±5.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-008  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  2.47
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.316E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -7.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6099
   Biowin2 (Non-Linear Model)     :   0.3989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2015  (months      )
   Biowin4 (Primary Survey Model) :   3.2613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0089
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0633
 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):  0.000127 Pa (9.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3092 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.671E+004
      Log Koc:  4.885 

 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 = 2.644 (BCF = 441)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.291E+006  hours   (1.371E+005 days)
    Half-Life from Model Lake :  3.59E+007  hours   (1.496E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00294         11.5         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.46            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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