ChemSpider 2D Image | tert-Butyl (2S)-2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate | C11H17N3O3S

tert-Butyl (2S)-2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

  • Molecular FormulaC11H17N3O3S
  • Average mass271.336 Da
  • Monoisotopic mass271.099060 Da
  • ChemSpider ID5024960

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(5-Thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl (2S)-2-(4,5-dihydro-5-thioxo-1,3,4-oxadiazol-2-yl)-1-pyrrolidinecarboxylate
1046079-26-8 [RN]
1-Pyrrolidinecarboxylic acid, 2-(4,5-dihydro-5-thioxo-1,3,4-oxadiazol-2-yl)-, 1,1-dimethylethyl ester, (2S)- [ACD/Index Name]
1-pyrrolidinecarboxylic acid, 2-(5-mercapto-1,3,4-oxadiazol-2-yl)-, 1,1-dimethylethyl ester, (2S)-
2-Methyl-2-propanyl (2S)-2-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
tert-Butyl (2S)-2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
(S)-2-(5-Mercapto-[1,3,4]oxadiazol-2-yl)-pyrrolidine-1-carboxylic acid tert-butyl ester
(S)-tert-butyl 2-(5-mercapto-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03882642 [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: 344.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 162.1±30.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 69.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.31
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 194.7±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-008  (Modified Grain method)
    Subcooled liquid VP: 8.41E-007 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):  99.38
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.467E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -9.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5140
   Biowin2 (Non-Linear Model)     :   0.1739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0019
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0575
 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):  0.000112 Pa (8.41E-007 mm Hg)
  Log Koa (Koawin est  ): 12.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6130 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.16
      Log Koc:  1.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.964E-022  L/mol-sec
  Kb Half-Life at pH 8: 7.410E+019  years  
  Kb Half-Life at pH 7: 7.410E+020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.335 (BCF = 21.62)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+008  hours   (6.379E+006 days)
    Half-Life from Model Lake :  1.67E+009  hours   (6.958E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000117        2.26         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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