ChemSpider 2D Image | Benzoic acid, 4-[[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]-, methyl ester | C18H16N2O4S

Benzoic acid, 4-[[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]-, methyl ester

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID1008972

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

Benzoic acid, 4-[[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]-, methyl ester
4-[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
501111-50-8 [RN]
AGN-PC-0K1UVN
AKOS002170268
Benzoic acid, 4-(aminomethyl)- (9CI)
HMS1589D12
MCULE-6280391880
methyl 4-(((5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)methyl)benzoate
methyl 4-({[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00958995 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.6±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: 4.91
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 869.09
    ACD/KOC (pH 5.5): 4419.62
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 869.09
    ACD/KOC (pH 7.4): 4419.62
    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) =  3.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  503.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
        Subcooled liquid VP: 2.19E-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):  7.407
           log Kow used: 3.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.8846 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.97E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.336E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.38  (KowWin est)
      Log Kaw used:  -11.094  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.474
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8840
       Biowin2 (Non-Linear Model)     :   0.9863
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4937  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2017
       Biowin6 (MITI Non-Linear Model):   0.0423
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2560
     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):  2.92E-006 Pa (2.19E-008 mm Hg)
      Log Koa (Koawin est  ): 14.474
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.03 
           Octanol/air (Koa) model:  73.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.974 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.2514 E-12 cm3/molecule-sec
          Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.388 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.542E+004
          Log Koc:  4.188 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
      Kb Half-Life at pH 8:     136.296  days   
      Kb Half-Life at pH 7:       3.732  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.900 (BCF = 79.44)
           log Kow used: 3.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.611E+009  hours   (2.338E+008 days)
        Half-Life from Model Lake : 6.121E+010  hours   (2.55E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.58  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.41  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       8.54e-005       8.78         1000       
       Water     11.8            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.645           8.1e+003     0          
         Persistence Time: 1.83e+003 hr
    
    
    
    
                        

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