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Search term: MF = 'C_{20}H_{15}N_{3}O_{5}S'
ChemSpider 2D Image | 4-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-yl 4-nitrobenzoate | C20H15N3O5S

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

  • Molecular FormulaC20H15N3O5S
  • Average mass409.415 Da
  • Monoisotopic mass409.073242 Da
  • ChemSpider ID2402770

More details:

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

2-Butyn-1-ol, 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]-, 4-nitrobenzoate (ester) [ACD/Index Name]
4-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butin-1-yl-4-nitrobenzoat [German] [ACD/IUPAC Name]
4-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-yl 4-nitrobenzoate [ACD/IUPAC Name]
4-Nitrobenzoate de 4-{[5-(4-méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-yle [French] [ACD/IUPAC Name]
4-((5-(p-tolyl)-1,3,4-oxadiazol-2-yl)thio)but-2-yn-1-yl 4-nitrobenzoate
4-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl 4-nitrobenzoate
461437-27-4 [RN]
4-Nitro-benzoic acid 4-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-but-2-ynyl ester

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

BAS 04456441 [DBID]
ZINC04538888 [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: 638.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 339.8±34.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 105.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2415.47
    ACD/KOC (pH 5.5): 9186.46
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2415.47
    ACD/KOC (pH 7.4): 9186.46
    Polar Surface Area: 136 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 76.4±5.0 dyne/cm
    Molar Volume: 286.4±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  0.5388
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.348E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4764
   Biowin2 (Non-Linear Model)     :   0.3414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1902  (months      )
   Biowin4 (Primary Survey Model) :   3.3091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1437
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2894
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1231 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.909 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.496E+005
      Log Koc:  5.175 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.295E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.058  hours  
  Kb Half-Life at pH 7:       1.274  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.281 (BCF = 191)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.17E+011  hours   (2.571E+010 days)
    Half-Life from Model Lake : 6.731E+012  hours   (2.805E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       5.23e-005       5.81         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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