ChemSpider 2D Image | 4-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-yl 4-methoxybenzoate | C21H18N2O4S

4-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-yl 4-methoxybenzoate

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID1626119

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

4-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butin-1-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-yl 4-methoxybenzoate [ACD/IUPAC Name]
4-Méthoxybenzoate de 4-{[5-(4-méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]-2-butyn-1-yl ester [ACD/Index Name]
4-((5-(p-tolyl)-1,3,4-oxadiazol-2-yl)thio)but-2-yn-1-yl 4-methoxybenzoate
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
4-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butynyl 4-methoxybenzoate
4-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl 4-methoxybenzoate
4-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio}-2-butyn-1-yl 4-methoxybenzoate
461439-58-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04456440 [DBID]
ZINC02815555 [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: 598.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.8±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 106.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5441.74
    ACD/KOC (pH 5.5): 16429.84
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5441.74
    ACD/KOC (pH 7.4): 16429.84
    Polar Surface Area: 100 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 66.5±5.0 dyne/cm
    Molar Volume: 297.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.976
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.078E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -11.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9205
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2841
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0231
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  2.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8491 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.475 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  9.236E+004
      Log Koc:  4.965 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.521E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.276  days   
  Kb Half-Life at pH 7:      52.757  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.484 (BCF = 304.5)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.038E+010  hours   (1.682E+009 days)
    Half-Life from Model Lake : 4.405E+011  hours   (1.835E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000164        4.95         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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