ChemSpider 2D Image | 2-{[4-Allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-chloro-2-pyridinyl)acetamide | C17H16ClN5O2S

2-{[4-Allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-chloro-2-pyridinyl)acetamide

  • Molecular FormulaC17H16ClN5O2S
  • Average mass389.859 Da
  • Monoisotopic mass389.071320 Da
  • ChemSpider ID1843563

More details:

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

2-{[4-Allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-chlor-2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-chloro-2-pyridinyl)acetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-méthyl-3-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-chloro-2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-chloropyridin-2-yl)acetamide
Acetamide, N-(5-chloro-2-pyridinyl)-2-[[5-(2-methyl-3-furanyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-[4-Allyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-chloro-pyridin-2-yl)-acetamide
2-{[4-allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazol-3-yl]thio}-N-(5-chloro-2-pyridinyl)acetamide
851416-10-9 [RN]
MFCD06036782
N-(5-chloropyridin-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03352608 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 103.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 329.24
    ACD/KOC (pH 5.5): 2206.14
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 329.12
    ACD/KOC (pH 7.4): 2205.30
    Polar Surface Area: 111 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 276.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-012  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  2.269
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.369E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -15.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4898
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7878  (months      )
   Biowin4 (Primary Survey Model) :   3.2381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1484
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5105
 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):  5.04E-008 Pa (3.78E-010 mm Hg)
  Log Koa (Koawin est  ): 19.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.5 
       Octanol/air (Koa) model:  3.85E+006 
   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 = 119.8710 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  5.297E+005
      Log Koc:  5.724 

 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 = 2.179 (BCF = 151)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+014  hours   (5.621E+012 days)
    Half-Life from Model Lake : 1.472E+015  hours   (6.131E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.58e-007       1.96         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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