ChemSpider 2D Image | 2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamide | C17H19N5O2S

2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamide

  • Molecular FormulaC17H19N5O2S
  • Average mass357.430 Da
  • Monoisotopic mass357.125946 Da
  • ChemSpider ID576862

More details:

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

2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-éthyl-6-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-amino-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
2-(4-amino-5-(2-furyl)(1,2,4-triazol-3-ylthio))-N-(6-ethyl-2-methylphenyl)acetamide
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
2-{[4-amino-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamide
577694-64-5 [RN]

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

MLS000041378 [DBID]
SMR000043808 [DBID]
ZINC02381138 [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: 1.681
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.96
    ACD/KOC (pH 5.5): 555.57
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.97
    ACD/KOC (pH 7.4): 555.68
    Polar Surface Area: 124 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 258.9±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  411.5
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.726E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -16.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.8555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2054  (months      )
   Biowin4 (Primary Survey Model) :   3.4004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1397
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8515
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 17.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  2.04E+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 =  95.7033 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 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    :  2.932E+005
      Log Koc:  5.467 

 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 = 0.321 (BCF = 2.096)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+015  hours   (7.344E+013 days)
    Half-Life from Model Lake : 1.923E+016  hours   (8.012E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.83e-008       2.68         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement