ChemSpider 2D Image | (2S)-1-(1H-Indol-3-yl)-3-({5-[(E)-2-(4-pyridinyl)vinyl]-3-pyridinyl}oxy)-2-propanamine | C23H22N4O

(2S)-1-(1H-Indol-3-yl)-3-({5-[(E)-2-(4-pyridinyl)vinyl]-3-pyridinyl}oxy)-2-propanamine

  • Molecular FormulaC23H22N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290493

  • Double-bond stereo - Double-bond stereo

    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-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
(2S)-1-(1H-Indol-3-yl)-3-({5-[(E)-2-(4-pyridinyl)vinyl]-3-pyridinyl}oxy)-2-propanamin [German] [ACD/IUPAC Name]
(2S)-1-(1H-Indol-3-yl)-3-({5-[(E)-2-(4-pyridinyl)vinyl]-3-pyridinyl}oxy)-2-propanamine [ACD/IUPAC Name]
(2S)-1-(1H-Indol-3-yl)-3-({5-[(E)-2-(4-pyridinyl)vinyl]-3-pyridinyl}oxy)-2-propanamine [French] [ACD/IUPAC Name]
1H-Indole-3-ethanamine, α-[[[5-[(E)-2-(4-pyridinyl)ethenyl]-3-pyridinyl]oxy]methyl]-, (αS)- [ACD/Index Name]
(2S)-1-(1H-indol-3-yl)-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propan-2-amine
3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
4EA
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL383541/
pyridine-base inhibitor 1b

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-009 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):  111.2
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.559E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -17.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6025
   Biowin2 (Non-Linear Model)     :   0.1690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8436  (months      )
   Biowin4 (Primary Survey Model) :   3.3276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1744
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9197
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 20.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  2.39E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.4117 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 375.0117 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.960 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.536 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.517E+007
      Log Koc:  7.181 

 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 = 1.671 (BCF = 46.89)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.731E+016  hours   (1.555E+015 days)
    Half-Life from Model Lake : 4.071E+017  hours   (1.696E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.13e-010       0.529        1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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