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Search term: MF = 'C_{16}H_{20}N_{4}OS'
ChemSpider 2D Image | 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide | C16H20N4OS

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide

  • Molecular FormulaC16H20N4OS
  • Average mass316.421 Da
  • Monoisotopic mass316.135773 Da
  • ChemSpider ID612447

More details:

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

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
2-[(5-Cyclopropyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Cyclopropyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(5-Cyclopropyl-4-éthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-cyclopropyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-methylphenyl)- [ACD/Index Name]
2-(5-cyclopropyl-4-ethyl(1,2,4-triazol-3-ylthio))-N-(4-methylphenyl)acetamide
2-(5-Cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
2-[(5-cyclopropyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-methylphenyl)acetamide
432540-93-7 [RN]
MFCD03144822

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

BAS 05988744 [DBID]
EU-0012837 [DBID]
ZINC00084680 [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: 1.675
    Molar Refractivity: 90.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.33
    ACD/KOC (pH 5.5): 541.98
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 46.35
    ACD/KOC (pH 7.4): 542.22
    Polar Surface Area: 85 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 239.6±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-010  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  8.665
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -11.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9164
   Biowin2 (Non-Linear Model)     :   0.9138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1007
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8343
 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):  4.48E-006 Pa (3.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1373 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.107E+004
      Log Koc:  4.708 

 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 = 2.054 (BCF = 113.4)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+010  hours   (4.339E+008 days)
    Half-Life from Model Lake : 1.136E+011  hours   (4.734E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       2.78e-005       11.6         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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