ChemSpider 2D Image | acetamide, N-(5-methyl-3-isoxazolyl)-2-[[4-methyl-5-[2-(methylthio)ethyl]-1H-imidazol-2-yl]thio]- | C13H18N4O2S2

acetamide, N-(5-methyl-3-isoxazolyl)-2-[[4-methyl-5-[2-(methylthio)ethyl]-1H-imidazol-2-yl]thio]-

  • Molecular FormulaC13H18N4O2S2
  • Average mass326.438 Da
  • Monoisotopic mass326.087128 Da
  • ChemSpider ID4466371

More details:

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

2-({5-Methyl-4-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-({5-Methyl-4-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
2-({5-Méthyl-4-[2-(méthylsulfanyl)éthyl]-1H-imidazol-2-yl}sulfanyl)-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]
acetamide, N-(5-methyl-3-isoxazolyl)-2-[[4-methyl-5-[2-(methylthio)ethyl]-1H-imidazol-2-yl]thio]-
Acetamide, N-(5-methyl-3-isoxazolyl)-2-[[5-methyl-4-[2-(methylthio)ethyl]-1H-imidazol-2-yl]thio]- [ACD/Index Name]
2-({4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-imidazol-2-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
638994-92-0 [RN]
N-(5-Methyl-isoxazol-3-yl)-2-[4-methyl-5-(2-methylsulfanyl-ethyl)-1H-imidazol-2-ylsulfanyl]-acetamide
N-(5-methylisoxazol-3-yl)-2-[4-methyl-5-(2-methylthioethyl)imidazol-2-ylthio]acetamide

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

A4100/0174779 [DBID]
ZINC04632340 [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: 1.620
    Molar Refractivity: 85.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 7.78
    ACD/KOC (pH 5.5): 103.86
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.10
    ACD/KOC (pH 7.4): 375.33
    Polar Surface Area: 134 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 67.3±5.0 dyne/cm
    Molar Volume: 243.9±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.08E-010 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):  203.6
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.440E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -16.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9668
   Biowin2 (Non-Linear Model)     :   0.9432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2013  (months      )
   Biowin4 (Primary Survey Model) :   3.3781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0053
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7201
 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):  4.11E-008 Pa (3.08E-010 mm Hg)
  Log Koa (Koawin est  ): 18.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.1 
       Octanol/air (Koa) model:  2.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8863 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2690
      Log Koc:  3.430 

 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 = 0.770 (BCF = 5.891)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.74E+014  hours   (2.392E+013 days)
    Half-Life from Model Lake : 6.262E+015  hours   (2.609E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       6.68e-008       1.25         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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