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

2-{[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-furylmethyl)acetamide

  • Molecular FormulaC17H19N5O2S
  • Average mass357.430 Da
  • Monoisotopic mass357.125946 Da
  • ChemSpider ID575184

More details:

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

2-{[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
2-{[5-(4-Aminophényl)-4-éthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)- [ACD/Index Name]
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
2-{[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(furan-2-ylmethyl)acetamide
511307-94-1 [RN]

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

AQ-088/41137420 [DBID]
MLS000036594 [DBID]
SMR000041991 [DBID]
ZINC02202673 [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: 1.680
    Molar Refractivity: 98.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.15
    ACD/KOC (pH 5.5): 169.62
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.17
    ACD/KOC (pH 7.4): 170.00
    Polar Surface Area: 124 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 259.8±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) =  1.81

 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):  157.5
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3232.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -16.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5538
   Biowin2 (Non-Linear Model)     :   0.2171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2201  (months      )
   Biowin4 (Primary Survey Model) :   3.4291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2812
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7125
 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  ): 18.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  4.22E+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 = 193.5334 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 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    :  2.407E+005
      Log Koc:  5.381 

 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 = 0.697 (BCF = 4.983)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+015  hours   (5.019E+013 days)
    Half-Life from Model Lake : 1.314E+016  hours   (5.475E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       4.57e-008       1.33         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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