ChemSpider 2D Image | 4-(2-Pyridin-4-yl-1H-indol-3-yl)-butylamine | C17H19N3

4-(2-Pyridin-4-yl-1H-indol-3-yl)-butylamine

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID3413639

More details:

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

1H-Indole-3-butanamine, 2-(4-pyridinyl)- [ACD/Index Name]
4-(2-(Pyridin-4-yl)-1H-indol-3-yl)butan-1-amine
4-(2-Pyridin-4-yl-1H-indol-3-yl)-butylamine
4-[2-(4-Pyridinyl)-1H-indol-3-yl]-1-butanamin [German] [ACD/IUPAC Name]
4-[2-(4-Pyridinyl)-1H-indol-3-yl]-1-butanamine [ACD/IUPAC Name]
4-[2-(4-Pyridinyl)-1H-indol-3-yl]-1-butanamine [French] [ACD/IUPAC Name]
4-[2-(pyridin-4-yl)-1H-indol-3-yl]butan-1-amine
556777-73-2 [RN]
4-(2-(pyridin-4-yl)-1h-indol-3-yl)butylamine
4-(2-(PYRIDIN-4-YL)-1H-INDOL-3-YL)-BUTYLAMINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 292.6±17.3 °C
    Index of Refraction: 1.647
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): -0.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.03
    Polar Surface Area: 55 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 229.9±3.0 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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  380.5
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-014  atm-m3/mole
   Group Method:   1.20E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.580E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -12.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.3295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0808
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8472
 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):  6.51E-005 Pa (4.88E-007 mm Hg)
  Log Koa (Koawin est  ): 15.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0461 
       Octanol/air (Koa) model:  385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.3017 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.784E+005
      Log Koc:  5.762 

 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 = 1.749 (BCF = 56.04)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.948E+010  hours   (3.312E+009 days)
    Half-Life from Model Lake :  8.67E+011  hours   (3.613E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       2.99e-007       1.09         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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