ChemSpider 2D Image | N-{3-[Butyl(ethyl)amino]propyl}-2-isobutyl-9-methyl-1-oxo-2,9-dihydro-1H-beta-carboline-4-carboxamide | C26H38N4O2

N-{3-[Butyl(ethyl)amino]propyl}-2-isobutyl-9-methyl-1-oxo-2,9-dihydro-1H-β-carboline-4-carboxamide

  • Molecular FormulaC26H38N4O2
  • Average mass438.605 Da
  • Monoisotopic mass438.299469 Da
  • ChemSpider ID4480428

More details:

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

1H-Pyrido[3,4-b]indole-4-carboxamide, N-[3-(butylethylamino)propyl]-2,9-dihydro-9-methyl-2-(2-methylpropyl)-1-oxo- [ACD/Index Name]
N-{3-[Butyl(ethyl)amino]propyl}-2-isobutyl-9-methyl-1-oxo-2,9-dihydro-1H-β-carbolin-4-carboxamid [German] [ACD/IUPAC Name]
N-{3-[Butyl(ethyl)amino]propyl}-2-isobutyl-9-methyl-1-oxo-2,9-dihydro-1H-β-carboline-4-carboxamide [ACD/IUPAC Name]
N-{3-[Butyl(éthyl)amino]propyl}-2-isobutyl-9-méthyl-1-oxo-2,9-dihydro-1H-β-carboline-4-carboxamide [French] [ACD/IUPAC Name]
C237-2227

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

NCGC00106053-01 [DBID]
UNM000000819001 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 648.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.1±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 12.69
Polar Surface Area: 58 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 392.6±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 8.42E-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):  0.3888
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.123E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -14.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8622
   Biowin2 (Non-Linear Model)     :   0.8562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1650  (months      )
   Biowin4 (Primary Survey Model) :   3.6068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0386
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5033
 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):  1.12E-009 Pa (8.42E-012 mm Hg)
  Log Koa (Koawin est  ): 19.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+003 
       Octanol/air (Koa) model:  4.06E+006 
   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 = 241.1370 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.113E+006
      Log Koc:  6.047 

 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 = 2.596 (BCF = 394.2)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.348E+013  hours   (1.812E+012 days)
    Half-Life from Model Lake : 4.743E+014  hours   (1.976E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       2.65e-005       0.985        1000       
   Water     8.1             1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

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