ChemSpider 2D Image | (S)-2-(1H-Indol-3-yl)-1-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-ethylamine | C13H14N4OS

(S)-2-(1H-Indol-3-yl)-1-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-ethylamine

  • Molecular FormulaC13H14N4OS
  • Average mass274.341 Da
  • Monoisotopic mass274.088837 Da
  • ChemSpider ID812446

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-2-(1H-Indol-3-yl)-1-[5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamin [German] [ACD/IUPAC Name]
(1S)-2-(1H-Indol-3-yl)-1-[5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine [ACD/IUPAC Name]
(1S)-2-(1H-Indol-3-yl)-1-[5-(méthylsulfanyl)-1,3,4-oxadiazol-2-yl]éthanamine [French] [ACD/IUPAC Name]
(S)-2-(1H-Indol-3-yl)-1-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-ethylamine
1H-Indole-3-ethanamine, α-[5-(methylthio)-1,3,4-oxadiazol-2-yl]-, (αS)- [ACD/Index Name]
2-(1H-Indol-3-yl)-1-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-ethylamine

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

BAS 12738050 [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: 528.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.6±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 6.48
ACD/KOC (pH 5.5): 117.63
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.81
ACD/KOC (pH 7.4): 178.05
Polar Surface Area: 106 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 198.9±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  1.518e+004
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2558.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.358E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8259
   Biowin2 (Non-Linear Model)     :   0.6930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0917
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3679
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 15.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  640 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.4013 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.924E+004
      Log Koc:  4.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.264 (BCF = 1.838)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.796E+012  hours   (2.415E+011 days)
    Half-Life from Model Lake : 6.323E+013  hours   (2.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.18e-008       1.03         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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