ChemSpider 2D Image | Methyl ({5-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-phenylethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate | C18H23N3O5S

Methyl ({5-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-phenylethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate

  • Molecular FormulaC18H23N3O5S
  • Average mass393.457 Da
  • Monoisotopic mass393.135834 Da
  • ChemSpider ID578727

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

({5-[(1S)-1-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-2-phényléthyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[(1S)-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]thio]-, methyl ester [ACD/Index Name]
Methyl ({5-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-phenylethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate [ACD/IUPAC Name]
Methyl-({5-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-phenylethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]
(S)-methyl 2-((5-(1-((tert-butoxycarbonyl)amino)-2-phenylethyl)-1,3,4-oxadiazol-2-yl)thio)acetate
1164505-28-5 [RN]
methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

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

MLS000041696 [DBID]
SMR000046274 [DBID]
ZINC04296099 [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: 1.567
    Molar Refractivity: 101.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.15
    ACD/KOC (pH 5.5): 865.96
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.09
    ACD/KOC (pH 7.4): 865.43
    Polar Surface Area: 129 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 56.3±5.0 dyne/cm
    Molar Volume: 309.8±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  17.04
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.623E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -14.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8128
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1582  (months      )
   Biowin4 (Primary Survey Model) :   3.4856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0638
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0337
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 17.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  4.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5682 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9712
      Log Koc:  3.987 

 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 = 1.369 (BCF = 23.41)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+013  hours   (7.456E+011 days)
    Half-Life from Model Lake : 1.952E+014  hours   (8.134E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       3.87e-009       7.65         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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