ChemSpider 2D Image | Ethyl 1-{[5-(4-methylphenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]methyl}-4-piperidinecarboxylate | C18H23N3O3S

Ethyl 1-{[5-(4-methylphenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]methyl}-4-piperidinecarboxylate

  • Molecular FormulaC18H23N3O3S
  • Average mass361.458 Da
  • Monoisotopic mass361.146027 Da
  • ChemSpider ID891336

More details:

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

1-{[5-(4-Méthylphényl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]méthyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[5-(4-methylphenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{[5-(4-methylphenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]methyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-{[5-(4-methylphenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]methyl}piperidine-4-carboxylate
Ethyl-1-{[5-(4-methylphenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]methyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(2-Thioxo-5-p-tolyl-[1,3,4]oxadiazol-3-ylmethyl)-piperidine-4-carboxylic acid ethyl ester
312522-98-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 1-((2-thioxo-5-(p-tolyl)-1,3,4-oxadiazol-3(2H)-yl)methyl)piperidine-4-carboxylate
ETHYL 1-[[5-(4-METHYLPHENYL)-2-SULFANYLIDENE-1,3,4-OXADIAZOL-3-YL]METHYL]PIPERIDINE-4-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1996/0083837 [DBID]
BIM-0038385.P001 [DBID]
CBMicro_038350 [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: 440.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.5±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 99.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 29.63
    ACD/KOC (pH 5.5): 333.10
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.79
    ACD/KOC (pH 7.4): 593.44
    Polar Surface Area: 86 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 280.3±7.0 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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.8333
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5991
   Biowin2 (Non-Linear Model)     :   0.5768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2109  (months      )
   Biowin4 (Primary Survey Model) :   3.1987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1606
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2886
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 12.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.7900 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  736.6
      Log Koc:  2.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.728 (BCF = 534.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+007  hours   (4.592E+005 days)
    Half-Life from Model Lake : 1.202E+008  hours   (5.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0125          1.43         1000       
   Water     9.22            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  8.11            1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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