ChemSpider 2D Image | tert-Butyl 4-{5-[(2-methoxy-2-oxoethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}piperidine-1-carboxylate | C15H23N3O5S

tert-Butyl 4-{5-[(2-methoxy-2-oxoethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}piperidine-1-carboxylate

  • Molecular FormulaC15H23N3O5S
  • Average mass357.425 Da
  • Monoisotopic mass357.135834 Da
  • ChemSpider ID20520157

More details:

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

1-Piperidinecarboxylic acid, 4-[5-[(2-methoxy-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-{5-[(2-methoxy-2-oxoethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-{5-[(2-methoxy-2-oxoethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-{5-[(2-Méthoxy-2-oxoéthyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 4-{5-[(2-methoxy-2-oxoethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}piperidine-1-carboxylate
951899-39-1 [RN]
methyl 2-(5-{1-[(tert-butyl)oxycarbonyl]-4-piperidyl}-1,3,4-oxadiazol-2-ylthio)acetate
tert-butyl 4-(5-((2-methoxy-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 475.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.0±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.58
ACD/KOC (pH 5.5): 334.25
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.58
ACD/KOC (pH 7.4): 334.25
Polar Surface Area: 120 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 279.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-006 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):  65.74
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  843.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.021E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -13.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2158  (months      )
   Biowin4 (Primary Survey Model) :   3.5327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1369
   Biowin6 (MITI Non-Linear Model):   0.0566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1800
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 15.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6713 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1187
      Log Koc:  3.075 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.040 (BCF = 10.95)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.08E+011  hours   (3.366E+010 days)
    Half-Life from Model Lake : 8.814E+012  hours   (3.673E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.46e-008       7.86         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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