ChemSpider 2D Image | 2-{4-[(4-Methyl-1-piperazinyl)methyl]phenyl}-N-[2-(1-pyrrolidinyl)ethyl]-4-quinolinamine | C27H35N5

2-{4-[(4-Methyl-1-piperazinyl)methyl]phenyl}-N-[2-(1-pyrrolidinyl)ethyl]-4-quinolinamine

  • Molecular FormulaC27H35N5
  • Average mass429.600 Da
  • Monoisotopic mass429.289246 Da
  • ChemSpider ID9147242

More details:

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

2-{4-[(4-Methyl-1-piperazinyl)methyl]phenyl}-N-[2-(1-pyrrolidinyl)ethyl]-4-chinolinamin [German] [ACD/IUPAC Name]
2-{4-[(4-Méthyl-1-pipérazinyl)méthyl]phényl}-N-[2-(1-pyrrolidinyl)éthyl]-4-quinoléinamine [French] [ACD/IUPAC Name]
2-{4-[(4-Methyl-1-piperazinyl)methyl]phenyl}-N-[2-(1-pyrrolidinyl)ethyl]-4-quinolinamine [ACD/IUPAC Name]
2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-[2-(pyrrolidin-1-yl)ethyl]quinolin-4-amine
4-Quinolinamine, 2-[4-[(4-methyl-1-piperazinyl)methyl]phenyl]-N-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
{2-[4-(4-Methyl-piperazin-1-ylmethyl)-phenyl]-quinolin-4-yl}-(2-pyrrolidin-1-yl-ethyl)-amine
2-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-N-(2-(pyrrolidin-1-yl)ethyl)quinolin-4-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL281569/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.2±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 134.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 35 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 371.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.65E-010 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):  23.44
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13620 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -18.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3065
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2555  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7028
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.5202
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 22.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  4.97E+009 
   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 = 369.0337 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.868 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    :  5.647E+007
      Log Koc:  7.752 

 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 = 1.950 (BCF = 89.21)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.644E+017  hours   (1.518E+016 days)
    Half-Life from Model Lake : 3.976E+018  hours   (1.656E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       3.42e-011       0.696        1000       
   Water     4.96            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.456           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

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