ChemSpider 2D Image | 2-[(5-Cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide | C12H16N6OS2

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

  • Molecular FormulaC12H16N6OS2
  • Average mass324.425 Da
  • Monoisotopic mass324.082703 Da
  • ChemSpider ID4972810

More details:

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

2-[(5-Cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide [ACD/IUPAC Name]
2-[(5-Cyclopropyl-4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-éthyl-1,3,4-thiadiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
2-(5-cyclopropyl-4-methyl(1,2,4-triazol-3-ylthio))-N-(5-ethyl(1,3,4-thiadiazol-2-yl))acetamide
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
891449-46-0 [RN]
MFCD06034789

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

ZINC06742083 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.805
    Molar Refractivity: 85.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.72
    ACD/KOC (pH 5.5): 89.03
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.46
    ACD/KOC (pH 7.4): 82.84
    Polar Surface Area: 139 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 69.8±7.0 dyne/cm
    Molar Volume: 199.2±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.72E-009 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):  295.4
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4573.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -14.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9126
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1021
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3081
 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):  3.63E-007 Pa (2.72E-009 mm Hg)
  Log Koa (Koawin est  ): 16.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6164 E-12 cm3/molecule-sec
      Half-Life =     1.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3001
      Log Koc:  3.477 

 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 = 0.630 (BCF = 4.264)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.649E+013  hours   (1.52E+012 days)
    Half-Life from Model Lake : 3.981E+014  hours   (1.659E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.53e-007       33.7         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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