ChemSpider 2D Image | 2-[(5-Ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide | C14H18N4OS

2-[(5-Ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide

  • Molecular FormulaC14H18N4OS
  • Average mass290.384 Da
  • Monoisotopic mass290.120117 Da
  • ChemSpider ID608803

More details:

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

2-[(5-Ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-[(5-Éthyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)thio]-N-(2-phenylethyl)- [ACD/Index Name]
2-((5-ethyl-4H-1,2,4-triazol-3-yl)thio)-N-phenethylacetamide
2-(5-ethyl(4H-1,2,4-triazol-3-ylthio))-N-(2-phenylethyl)acetamide
2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-phenylethyl)acetamide
691369-59-2 [RN]

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

BAS 06195288 [DBID]
MLS000049088 [DBID]
SMR000074383 [DBID]
ZINC00076278 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.610
    Molar Refractivity: 80.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.81
    ACD/KOC (pH 5.5): 203.74
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.76
    ACD/KOC (pH 7.4): 202.79
    Polar Surface Area: 96 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 63.0±5.0 dyne/cm
    Molar Volume: 232.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  229.5
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  982.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0569
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0038
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2619
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8692 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.612 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    :  7.685E+004
      Log Koc:  4.886 

 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 = 0.909 (BCF = 8.105)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.282E+011  hours   (1.784E+010 days)
    Half-Life from Model Lake : 4.671E+012  hours   (1.946E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       2.53e-006       11.2         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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