ChemSpider 2D Image | 2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-oxo-2-phenylethyl)acetamide | C16H13N3O4S

2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-oxo-2-phenylethyl)acetamide

  • Molecular FormulaC16H13N3O4S
  • Average mass343.357 Da
  • Monoisotopic mass343.062683 Da
  • ChemSpider ID496354

More details:

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

2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-oxo-2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-oxo-2-phenylethyl)acetamide [ACD/IUPAC Name]
2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-oxo-2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]-N-(2-oxo-2-phenylethyl)- [ACD/Index Name]
2-([5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl)-N-(2-oxo-2-phenylethyl)acetamide
2-(5-(2-furyl)(1,3,4-oxadiazol-2-ylthio))-N-(2-oxo-2-phenylethyl)acetamide
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenacylacetamide
2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]thio}-N-(2-oxo-2-phenylethyl)acetamide
2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]thio}-N-(2-oxo-2-phenylethyl)acetamide (non-preferred name)
2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-oxo-2-phenylethyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2465/0104638 [DBID]
EU-0085988 [DBID]
MLS000051899 [DBID]
SMR000081039 [DBID]
ZINC00128756 [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: 1.643
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.47
ACD/KOC (pH 5.5): 186.95
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.47
ACD/KOC (pH 7.4): 186.94
Polar Surface Area: 124 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 240.9±5.0 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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.2E-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):  646.1
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -15.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.8976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0996
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6170
 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):  8.27E-008 Pa (6.2E-010 mm Hg)
  Log Koa (Koawin est  ): 16.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.3 
       Octanol/air (Koa) model:  1.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.9717 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5096
      Log Koc:  3.707 

 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 = -0.619 (BCF = 0.2406)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+014  hours   (7.972E+012 days)
    Half-Life from Model Lake : 2.087E+015  hours   (8.697E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.64e-007       2.85         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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