ChemSpider 2D Image | 6-Ethyl-2,3,5-trimethyl-1-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-4-amine | C18H28N4O

6-Ethyl-2,3,5-trimethyl-1-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

  • Molecular FormulaC18H28N4O
  • Average mass316.441 Da
  • Monoisotopic mass316.226318 Da
  • ChemSpider ID21371352

More details:

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

1H-Pyrrolo[2,3-b]pyridin-4-amine, 6-ethyl-2,3,5-trimethyl-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
6-Ethyl-2,3,5-trimethyl-1-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-4-amin [German] [ACD/IUPAC Name]
6-Ethyl-2,3,5-trimethyl-1-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-4-amine [ACD/IUPAC Name]
6-Éthyl-2,3,5-triméthyl-1-[2-(4-morpholinyl)éthyl]-1H-pyrrolo[2,3-b]pyridin-4-amine [French] [ACD/IUPAC Name]
1010916-07-0 [RN]
6-Ethyl-2,3,5-trimethyl-1-(2-morpholin-4-yl-ethyl)-1H-pyrrolo[2,3-b]pyridin-4-ylamine
6-ethyl-2,3,5-trimethyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-4-amine
6-ethyl-2,3,5-trimethyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.9±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 91.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.83
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.22
    Polar Surface Area: 56 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 262.9±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  547
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0292
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8020  (months      )
   Biowin4 (Primary Survey Model) :   2.7109  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2235
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5186
 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):  3.59E-005 Pa (2.69E-007 mm Hg)
  Log Koa (Koawin est  ): 17.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0836 
       Octanol/air (Koa) model:  3.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.1611 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.745 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.197E+004
      Log Koc:  4.857 

 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 = 1.340 (BCF = 21.88)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+013  hours   (5.592E+011 days)
    Half-Life from Model Lake : 1.464E+014  hours   (6.101E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       2.24e-009       0.725        1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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