ChemSpider 2D Image | N-{3-Oxo-3-[(3,4,5-trimethoxyphenyl)amino]propyl}-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide | C24H28N4O5

N-{3-Oxo-3-[(3,4,5-trimethoxyphenyl)amino]propyl}-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide

  • Molecular FormulaC24H28N4O5
  • Average mass452.503 Da
  • Monoisotopic mass452.205963 Da
  • ChemSpider ID21370744

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-[3-oxo-3-[(3,4,5-trimethoxyphenyl)amino]propyl]- [ACD/Index Name]
N-{3-Oxo-3-[(3,4,5-trimethoxyphenyl)amino]propyl}-1,3,4,9-tetrahydro-2H-β-carbolin-2-carboxamid [German] [ACD/IUPAC Name]
N-{3-Oxo-3-[(3,4,5-trimethoxyphenyl)amino]propyl}-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide [ACD/IUPAC Name]
N-{3-Oxo-3-[(3,4,5-triméthoxyphényl)amino]propyl}-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-(3,4,5-trimethoxy-phenylcarbamoyl)-ethyl]-amide
1010871-15-4 [RN]
AGN-PC-067EPJ
AKOS016383143
MCULE-1079301496
MolPort-005-910-817
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: 724.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.8±3.0 kJ/mol
    Flash Point: 391.9±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 125.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.23
    ACD/KOC (pH 5.5): 1034.12
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.23
    ACD/KOC (pH 7.4): 1034.13
    Polar Surface Area: 105 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 345.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-017  (Modified Grain method)
    Subcooled liquid VP: 1.44E-013 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):  24.93
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5499 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 :   5.74E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -22.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1927
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8958  (months      )
   Biowin4 (Primary Survey Model) :   3.5631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2062
 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):  1.92E-011 Pa (1.44E-013 mm Hg)
  Log Koa (Koawin est  ): 24.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+005 
       Octanol/air (Koa) model:  1.2E+012 
   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 = 429.9734 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.911 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    :  9.528E+004
      Log Koc:  4.979 

 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 = 0.887 (BCF = 7.715)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+021  hours   (9.041E+019 days)
    Half-Life from Model Lake : 2.367E+022  hours   (9.863E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       5.86e-011       0.597        1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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