ChemSpider 2D Image | 2-Methyl-2-propanyl (2S)-2-[5-({2-[(2-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-1-pyrrolidinecarboxylate | C21H28N4O4S

2-Methyl-2-propanyl (2S)-2-[5-({2-[(2-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-1-pyrrolidinecarboxylate

  • Molecular FormulaC21H28N4O4S
  • Average mass432.536 Da
  • Monoisotopic mass432.183136 Da
  • ChemSpider ID579264

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[5-({2-[(2-Éthylphényl)amino]-2-oxoéthyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 2-[5-[[2-[(2-ethylphenyl)amino]-2-oxoethyl]thio]-1,3,4-oxadiazol-2-yl]-, 1,1-dimethylethyl ester, (2S)- [ACD/Index Name]
2-Methyl-2-propanyl (2S)-2-[5-({2-[(2-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-[5-({2-[(2-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(2S)-2-[5-[[2-(2-ethylanilino)-2-keto-ethyl]thio]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid tert-butyl ester
(S)-2-{5-[(2-Ethyl-phenylcarbamoyl)-methylsulfanyl]-[1,3,4]oxadiazol-2-yl}-pyrrolidine-1-carboxylic acid tert-butyl ester
(S)-tert-butyl 2-(5-((2-((2-ethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
1164547-47-0 [RN]
tert-butyl (2S)-2-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

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

MLS000041920 [DBID]
SMR000047035 [DBID]
ZINC03883013 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.595
    Molar Refractivity: 115.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 160.64
    ACD/KOC (pH 5.5): 1319.92
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 160.64
    ACD/KOC (pH 7.4): 1319.95
    Polar Surface Area: 123 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 339.2±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-013  (Modified Grain method)
    Subcooled liquid VP: 7.24E-011 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):  5.586
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -14.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7021
   Biowin2 (Non-Linear Model)     :   0.3592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8554  (months      )
   Biowin4 (Primary Survey Model) :   3.4008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3462
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1888
 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):  9.65E-009 Pa (7.24E-011 mm Hg)
  Log Koa (Koawin est  ): 17.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  311 
       Octanol/air (Koa) model:  6.64E+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 =  47.6711 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.406E+004
      Log Koc:  4.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.372E-016  L/mol-sec
  Kb Half-Life at pH 8: 9.260E+013  years  
  Kb Half-Life at pH 7: 9.260E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.587 (BCF = 38.6)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+013  hours   (6.011E+011 days)
    Half-Life from Model Lake : 1.574E+014  hours   (6.558E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       9.42e-006       5.39         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement