ChemSpider 2D Image | 2-Methyl-2-propanyl [(1S)-1-(5-{[2-(dimethylamino)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate | C21H27N5O4S

2-Methyl-2-propanyl [(1S)-1-(5-{[2-(dimethylamino)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID576954
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(1S)-1-(5-{[2-(Diméthylamino)-2-oxoéthyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)éthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(1S)-1-(5-{[2-(dimethylamino)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(1S)-1-(5-{[2-(dimethylamino)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[5-[[2-(dimethylamino)-2-oxoethyl]thio]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
(S)-tert-butyl (1-(5-((2-(dimethylamino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl)carbamate
1173667-07-6 [RN]
C21H27N5O4S
tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

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

MLS000082444 [DBID]
SMR000043964 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.07
ACD/KOC (pH 5.5): 691.22
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.03
ACD/KOC (pH 7.4): 690.77
Polar Surface Area: 139 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 338.9±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-014  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  39.14
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.056E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -18.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6963
   Biowin2 (Non-Linear Model)     :   0.3210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8289  (months      )
   Biowin4 (Primary Survey Model) :   3.3835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4325
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0037
 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):  3.65E-009 Pa (2.74E-011 mm Hg)
  Log Koa (Koawin est  ): 20.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  821 
       Octanol/air (Koa) model:  8.95E+007 
   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 = 247.8263 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 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    :  1.672E+005
      Log Koc:  5.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.756 (BCF = 5.705)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.374E+017  hours   (9.891E+015 days)
    Half-Life from Model Lake :  2.59E+018  hours   (1.079E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       2.38e-009       1.04         1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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