ChemSpider 2D Image | N-[2-(1H-Indol-3-yl)ethyl]-1-(4-methoxyphenyl)-9H-beta-carboline-3-carboxamide | C29H24N4O2

N-[2-(1H-Indol-3-yl)ethyl]-1-(4-methoxyphenyl)-9H-β-carboline-3-carboxamide

  • Molecular FormulaC29H24N4O2
  • Average mass460.526 Da
  • Monoisotopic mass460.189911 Da
  • ChemSpider ID4615161

More details:

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

9H-Pyrido[3,4-b]indole-3-carboxamide, N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)- [ACD/Index Name]
N-[2-(1H-Indol-3-yl)ethyl]-1-(4-methoxyphenyl)-9H-β-carbolin-3-carboxamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-1-(4-methoxyphenyl)-9H-β-carboline-3-carboxamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-1-(4-méthoxyphényl)-9H-β-carboline-3-carboxamide [French] [ACD/IUPAC Name]
859663-81-3 [RN]
AC1NVBCR
AGN-PC-0LR7J5
MCULE-2212686462
MolPort-002-529-047
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 801.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 116.5±3.0 kJ/mol
    Flash Point: 438.4±34.3 °C
    Index of Refraction: 1.741
    Molar Refractivity: 140.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2129.17
    ACD/KOC (pH 5.5): 7217.92
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3588.46
    ACD/KOC (pH 7.4): 12164.93
    Polar Surface Area: 83 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 348.5±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-018  (Modified Grain method)
    Subcooled liquid VP: 1.12E-014 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):  0.0006599
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.040E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -20.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.1737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6451  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4181
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7019
 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):  1.49E-012 Pa (1.12E-014 mm Hg)
  Log Koa (Koawin est  ): 26.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+006 
       Octanol/air (Koa) model:  1.99E+014 
   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 = 333.0205 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.125 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    :  1.068E+007
      Log Koc:  7.029 

 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 = 3.968 (BCF = 9286)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+019  hours   (1.513E+018 days)
    Half-Life from Model Lake : 3.962E+020  hours   (1.651E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       7.66e-009       0.771        1000       
   Water     1.13            4.32e+003    1000       
   Soil      59.8            8.64e+003    1000       
   Sediment  39.1            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement