ChemSpider 2D Image | 2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide | C19H18N6O2S2

2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

  • Molecular FormulaC19H18N6O2S2
  • Average mass426.515 Da
  • Monoisotopic mass426.093262 Da
  • ChemSpider ID17530836

More details:

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

2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(2-furanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-(5-propyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
2-{[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
2-{[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
914353-70-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.737
    Molar Refractivity: 116.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.00
    ACD/KOC (pH 5.5): 1620.12
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 195.63
    ACD/KOC (pH 7.4): 1481.08
    Polar Surface Area: 152 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 62.9±7.0 dyne/cm
    Molar Volume: 290.5±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-016  (Modified Grain method)
    Subcooled liquid VP: 9.36E-013 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):  3.688
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -19.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9374
   Biowin2 (Non-Linear Model)     :   0.8829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1496  (months      )
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3208
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4264
 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):  1.25E-010 Pa (9.36E-013 mm Hg)
  Log Koa (Koawin est  ): 22.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+004 
       Octanol/air (Koa) model:  1.7E+010 
   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 =  82.4744 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.556 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    :  4.391E+005
      Log Koc:  5.643 

 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 = 1.783 (BCF = 60.7)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+018  hours   (8.612E+016 days)
    Half-Life from Model Lake : 2.255E+019  hours   (9.395E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       5.95e-009       3.11         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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