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Search term: MF = 'C_{15}H_{12}N_{2}O_{4}S'
ChemSpider 2D Image | 2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone | C15H12N2O4S

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

  • Molecular FormulaC15H12N2O4S
  • Average mass316.332 Da
  • Monoisotopic mass316.051788 Da
  • ChemSpider ID752980

More details:

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

2-(5-Furan-2-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]-1-(4-methoxyphenyl)- [ACD/Index Name]
2-((5-(2-FURYL)-1,3,4-OXADIAZOL-2-YL)SULFANYL)-1-(4-METHOXYPHENYL)-1-ETHANONE
2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)-1-ethanone
2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethan-1-one
477856-47-6 [RN]
MFCD02082076 [MDL number]

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

BAS 03430841 [DBID]
ZINC00418101 [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: 520.2±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±32.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 80.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.74
    ACD/KOC (pH 5.5): 503.06
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.74
    ACD/KOC (pH 7.4): 503.06
    Polar Surface Area: 104 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 67.5±5.0 dyne/cm
    Molar Volume: 225.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-007 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):  176.7
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.007E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7357
   Biowin2 (Non-Linear Model)     :   0.5774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1914
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0994
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2546 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3076
      Log Koc:  3.488 

 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 = 0.034 (BCF = 1.082)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+010  hours   (8.609E+008 days)
    Half-Life from Model Lake : 2.254E+011  hours   (9.391E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       3.76e-006       2.56         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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