ChemSpider 2D Image | N-(2-{[2-(4-Morpholinyl)ethyl]amino}-2-oxoethyl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide | C20H27N5O3

N-(2-{[2-(4-Morpholinyl)ethyl]amino}-2-oxoethyl)-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide

  • Molecular FormulaC20H27N5O3
  • Average mass385.460 Da
  • Monoisotopic mass385.211395 Da
  • ChemSpider ID21360861

More details:






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

2H-Pyrido[3,4-b]indole-2-carboxamide, 1,3,4,9-tetrahydro-N-[2-[[2-(4-morpholinyl)ethyl]amino]-2-oxoethyl]- [ACD/Index Name]
N-(2-{[2-(4-Morpholinyl)ethyl]amino}-2-oxoethyl)-1,3,4,9-tetrahydro-2H-β-carbolin-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-{[2-(4-Morpholinyl)ethyl]amino}-2-oxoethyl)-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide [ACD/IUPAC Name]
N-(2-{[2-(4-Morpholinyl)éthyl]amino}-2-oxoéthyl)-1,3,4,9-tétrahydro-2H-β-carboline-2-carboxamide [French] [ACD/IUPAC Name]
1,3,4,9-Tetrahydro-β-carboline-2-carboxylic acid [(2-morpholin-4-yl-ethylcarbamoyl)-methyl]-amide
1010921-49-9 [RN]
C20H27N5O3
N-(2-((2-morpholinoethyl)amino)-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxamide
N-(2-{[2-(morpholin-4-yl)ethyl]amino}-2-oxoethyl)-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide
N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 701.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.1±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.31
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 64.16
Polar Surface Area: 90 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 299.9±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-015  (Modified Grain method)
    Subcooled liquid VP: 5.79E-012 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):  107.6
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6432e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.275E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -22.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2762
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9548  (months      )
   Biowin4 (Primary Survey Model) :   3.1308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2230
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0968
 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):  7.72E-010 Pa (5.79E-012 mm Hg)
  Log Koa (Koawin est  ): 22.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E+003 
       Octanol/air (Koa) model:  1.49E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.2736 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.467 Min
   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    :  1.103E+004
      Log Koc:  4.043 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+021  hours   (6.395E+019 days)
    Half-Life from Model Lake : 1.674E+022  hours   (6.976E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.62e-012       0.682        1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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