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Search term: MF = 'C_{17}H_{24}N_{4}OS'
ChemSpider 2D Image | N-(2,6-Diethylphenyl)-2-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C17H24N4OS

N-(2,6-Diethylphenyl)-2-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

  • Molecular FormulaC17H24N4OS
  • Average mass332.464 Da
  • Monoisotopic mass332.167084 Da
  • ChemSpider ID4969790

More details:

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

Acetamide, N-(2,6-diethylphenyl)-2-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
N-(2,6-Diethylphenyl)-2-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-2-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-2-[(5-éthyl-4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
897338-88-4 [RN]
MFCD05082237
N-(2,6-Diethyl-phenyl)-2-(5-ethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-(2,6-diethylphenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-(2,6-diethylphenyl)-2-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

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

ZINC06726911 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.03
    ACD/KOC (pH 5.5): 1232.70
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.11
    ACD/KOC (pH 7.4): 1233.35
    Polar Surface Area: 85 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 282.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  15
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.220E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9634
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1857  (months      )
   Biowin4 (Primary Survey Model) :   3.3679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2417
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6757
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 14.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4335 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.656E+004
      Log Koc:  4.937 

 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 = 1.754 (BCF = 56.7)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.27E+009  hours   (1.779E+008 days)
    Half-Life from Model Lake : 4.658E+010  hours   (1.941E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       8.27e-005       9.36         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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