ChemSpider 2D Image | TCMDC-125280 | C27H30N4O

TCMDC-125280

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID13152323

More details:

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

1H-Pyrrolo[3,2-h]quinoline-2-carboxamide, N-[[1-[(2,5-dimethylphenyl)methyl]-4-piperidinyl]methyl]- [ACD/Index Name]
N-{[1-(2,5-Dimethylbenzyl)-4-piperidinyl]methyl}-1H-pyrrolo[3,2-h]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
N-{[1-(2,5-Diméthylbenzyl)-4-pipéridinyl]méthyl}-1H-pyrrolo[3,2-h]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
N-{[1-(2,5-Dimethylbenzyl)-4-piperidinyl]methyl}-1H-pyrrolo[3,2-h]quinoline-2-carboxamide [ACD/IUPAC Name]
N-{[1-(2,5-Dimethylbenzyl)piperidin-4-yl]methyl}-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
TCMDC-125280
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.993304356 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 690.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.2±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 131.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.78
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 38.48
ACD/KOC (pH 7.4): 205.69
Polar Surface Area: 61 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 353.9±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-015  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.001655
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.665E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -18.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6587
   Biowin2 (Non-Linear Model)     :   0.1937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7978  (months      )
   Biowin4 (Primary Survey Model) :   3.0127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2731
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8310
 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):  2.48E-010 Pa (1.86E-012 mm Hg)
  Log Koa (Koawin est  ): 24.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+004 
       Octanol/air (Koa) model:  6.24E+011 
   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 = 164.9415 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 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    :  1.592E+007
      Log Koc:  7.202 

 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 = 3.801 (BCF = 6320)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+017  hours   (7.388E+015 days)
    Half-Life from Model Lake : 1.934E+018  hours   (8.059E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       1.88e-008       1.56         1000       
   Water     2.8             1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  44.2            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

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