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Search term: MF = 'C_{22}H_{20}N_{4}O_{2}S'
ChemSpider 2D Image | 2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1-phenylethyl)acetamide | C22H20N4O2S

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

  • Molecular FormulaC22H20N4O2S
  • Average mass404.485 Da
  • Monoisotopic mass404.130707 Da
  • ChemSpider ID2151456

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-(1-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1-phenylethyl)acetamide [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(2-furanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-(1-phenylethyl)- [ACD/Index Name]
2-(5-(2-furyl)-4-phenyl(1,2,4-triazol-3-ylthio))-N-(phenylethyl)acetamide
2-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(1-phenyl-ethyl)-acetamide
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
2-{[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-(1-phenylethyl)acetamide
2-{[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1-phenylethyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0006/0000264 [DBID]
BIM-0037771.P001 [DBID]
CBMicro_037765 [DBID]
ChemDiv2_001978 [DBID]
EU-0083900 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 116.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 745.14
    ACD/KOC (pH 5.5): 3958.64
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 745.14
    ACD/KOC (pH 7.4): 3958.68
    Polar Surface Area: 98 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 314.8±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-014  (Modified Grain method)
    Subcooled liquid VP: 3.94E-011 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):  1.409
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -16.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0213
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2177
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5565
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 20.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  1.03E+008 
   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 =  97.5567 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 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    :  1.775E+007
      Log Koc:  7.249 

 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 = 2.284 (BCF = 192.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.658E+015  hours   (1.108E+014 days)
    Half-Life from Model Lake :   2.9E+016  hours   (1.208E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.33e-007       2.63         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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