ChemSpider 2D Image | (2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinolinyl)-3-pyridinyl]oxy}-2-propanamine | C25H22N4O

(2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinolinyl)-3-pyridinyl]oxy}-2-propanamine

  • Molecular FormulaC25H22N4O
  • Average mass394.468 Da
  • Monoisotopic mass394.179352 Da
  • ChemSpider ID10015411

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isochinolinyl)-3-pyridinyl]oxy}-2-propanamin [German] [ACD/IUPAC Name]
(2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinoléinyl)-3-pyridinyl]oxy}-2-propanamine [French] [ACD/IUPAC Name]
(2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinolinyl)-3-pyridinyl]oxy}-2-propanamine [ACD/IUPAC Name]
3H-Indole-3-ethanamine, α-[[[5-(6-isoquinolinyl)-3-pyridinyl]oxy]methyl]-, (αS)- [ACD/Index Name]
(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE
2EA

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.3±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 26.34
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 84.26
ACD/KOC (pH 7.4): 770.62
Polar Surface Area: 73 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 309.6±7.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-012  (Modified Grain method)
    Subcooled liquid VP: 5.3E-010 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):  21.16
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.519E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -15.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7456
   Biowin2 (Non-Linear Model)     :   0.4266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0047  (months      )
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1087
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4361
 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):  7.07E-008 Pa (5.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.5 
       Octanol/air (Koa) model:  4.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4273 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 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    :  5.055E+007
      Log Koc:  7.704 

 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 = 2.188 (BCF = 154.1)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+014  hours   (6.11E+012 days)
    Half-Life from Model Lake :   1.6E+015  hours   (6.665E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.03e-007       1.87         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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