ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone | C18H16N2O4S

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

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID1216935

More details:






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

1-(4-Methoxyphenyl)-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-2-{[5-(4-méthoxyphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
1-(4-METHOXYPHENYL)-2-((5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)SULFANYL)-1-ETHANONE
1-(4-methoxyphenyl)-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-ethanone
1-(4-methoxyphenyl)-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one
332884-42-1 [RN]
MFCD02051213 [MDL number]

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

ASN 02104680 [DBID]
Bionet1_004364 [DBID]
ZINC01387110 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.8±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 94.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.98
    ACD/KOC (pH 5.5): 1408.97
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.98
    ACD/KOC (pH 7.4): 1408.97
    Polar Surface Area: 100 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 265.3±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) =  2.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  512.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
        Subcooled liquid VP: 1.33E-008 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):  25.12
           log Kow used: 2.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.221 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.99E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.147E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.76  (KowWin est)
      Log Kaw used:  -12.913  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.673
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8485
       Biowin2 (Non-Linear Model)     :   0.8799
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2729  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4656  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2760
       Biowin6 (MITI Non-Linear Model):   0.0544
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0964
     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):  1.77E-006 Pa (1.33E-008 mm Hg)
      Log Koa (Koawin est  ): 15.673
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.69 
           Octanol/air (Koa) model:  1.16E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.984 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.0884 E-12 cm3/molecule-sec
          Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.785 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4039
          Log Koc:  3.606 
    
     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 = 0.582 (BCF = 3.818)
           log Kow used: 2.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.697E+011  hours   (1.54E+010 days)
        Half-Life from Model Lake : 4.033E+012  hours   (1.68E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.10  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.99  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       2.28e-006       5.57         1000       
       Water     14              900          1000       
       Soil      85.8            1.8e+003     1000       
       Sediment  0.19            8.1e+003     0          
         Persistence Time: 1.73e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement