ChemSpider 2D Image | 2-{[5-(4-Methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone | C19H18N2O4S

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

  • Molecular FormulaC19H18N2O4S
  • Average mass370.422 Da
  • Monoisotopic mass370.098724 Da
  • ChemSpider ID918009

More details:

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

2-{[5-(4-Methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(4-Methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
2-{[5-(4-Méthoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
1-(4-methoxyphenyl)-2-[(5-p-anisyl-1,3,4-oxadiazol-2-yl)thio]ethanone
1-(4-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
2-[5-(4-Methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-methoxy-phenyl)-ethanone
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio}-1-(4-methoxyphenyl)ethanone
460364-48-1 [RN]

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

BAS 04935620 [DBID]
MLS000051909 [DBID]
SMR000081060 [DBID]
ZINC00786021 [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: 583.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.6±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 99.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.64
    ACD/KOC (pH 5.5): 1418.52
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.64
    ACD/KOC (pH 7.4): 1418.52
    Polar Surface Area: 100 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 281.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  7.857
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.499E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.9145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1670  (months      )
   Biowin4 (Primary Survey Model) :   3.3768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1786
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2182
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 16.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  3.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8587 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7297
      Log Koc:  3.863 

 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 = 0.960 (BCF = 9.121)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.247E+011  hours   (1.353E+010 days)
    Half-Life from Model Lake : 3.543E+012  hours   (1.476E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.43e-006       4.44         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement