ChemSpider 2D Image | 2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide | C15H13N3O4S

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

  • Molecular FormulaC15H13N3O4S
  • Average mass331.346 Da
  • Monoisotopic mass331.062683 Da
  • ChemSpider ID576280

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

2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]-N-(2-methoxyphenyl)- [ACD/Index Name]
2-(5-(2-furyl)(1,3,4-oxadiazol-2-ylthio))-N-(2-methoxyphenyl)acetamide
2-(5-Furan-2-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
484645-99-0 [RN]
AC1LD7JL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3658/0155072 [DBID]
BAS 03430812 [DBID]
MLS000039374 [DBID]
SMR000037383 [DBID]
ZINC00421921 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.16
ACD/KOC (pH 5.5): 480.60
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.17
ACD/KOC (pH 7.4): 480.63
Polar Surface Area: 116 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 233.4±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-009 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):  1347
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.402E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -14.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9319
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2754
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  1.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9009 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2590
      Log Koc:  3.413 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.362E+013  hours   (1.401E+012 days)
    Half-Life from Model Lake : 3.668E+014  hours   (1.528E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.45e-007       2.79         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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