ChemSpider 2D Image | N-{2-[(6-Methyl-2-heptanyl)amino]-2-oxoethyl}-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide | C22H32N4O2

N-{2-[(6-Methyl-2-heptanyl)amino]-2-oxoethyl}-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide

  • Molecular FormulaC22H32N4O2
  • Average mass384.515 Da
  • Monoisotopic mass384.252533 Da
  • ChemSpider ID21365461

More details:

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

2H-Pyrido[3,4-b]indole-2-carboxamide, N-[2-[(1,5-dimethylhexyl)amino]-2-oxoethyl]-1,3,4,9-tetrahydro- [ACD/Index Name]
N-{2-[(6-Methyl-2-heptanyl)amino]-2-oxoethyl}-1,3,4,9-tetrahydro-2H-β-carbolin-2-carboxamid [German] [ACD/IUPAC Name]
N-{2-[(6-Methyl-2-heptanyl)amino]-2-oxoethyl}-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide [ACD/IUPAC Name]
N-{2-[(6-Méthyl-2-heptanyl)amino]-2-oxoéthyl}-1,3,4,9-tétrahydro-2H-β-carboline-2-carboxamide [French] [ACD/IUPAC Name]
1010876-80-8 [RN]
N-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
N-{2-[(6-methylheptan-2-yl)amino]-2-oxoethyl}-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 634.2±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.3±28.2 °C
    Index of Refraction: 1.585
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 504.48
    ACD/KOC (pH 5.5): 2994.34
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 504.45
    ACD/KOC (pH 7.4): 2994.15
    Polar Surface Area: 77 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 335.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-014  (Modified Grain method)
    Subcooled liquid VP: 3.08E-011 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):  0.8882
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.982E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -16.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8293
   Biowin2 (Non-Linear Model)     :   0.6936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2204  (months      )
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2664
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8291
 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):  4.11E-009 Pa (3.08E-011 mm Hg)
  Log Koa (Koawin est  ): 20.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  731 
       Octanol/air (Koa) model:  8.83E+007 
   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 = 236.9710 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 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    :  3.444E+005
      Log Koc:  5.537 

 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 = 2.576 (BCF = 376.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.488E+014  hours   (3.954E+013 days)
    Half-Life from Model Lake : 1.035E+016  hours   (4.313E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       2.93e-007       1.08         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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