ChemSpider 2D Image | 2-[(4-Methyl-1-piperazinyl)methyl]-6-quinolinamine | C15H20N4

2-[(4-Methyl-1-piperazinyl)methyl]-6-quinolinamine

  • Molecular FormulaC15H20N4
  • Average mass256.346 Da
  • Monoisotopic mass256.168793 Da
  • ChemSpider ID10167118

More details:

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

2-[(4-Methyl-1-piperazinyl)methyl]-6-chinolinamin [German] [ACD/IUPAC Name]
2-[(4-Méthyl-1-pipérazinyl)méthyl]-6-quinoléinamine [French] [ACD/IUPAC Name]
2-[(4-Methyl-1-piperazinyl)methyl]-6-quinolinamine [ACD/IUPAC Name]
2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-amine
6-Quinolinamine, 2-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
832102-03-1 [RN]
2-((4-Methylpiperazin-1-yl)methyl)quinolin-6-amine
Chemistry 14590
MFCD27988079

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.9±27.3 °C
    Index of Refraction: 1.657
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.04
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.31
    ACD/KOC (pH 7.4): 33.79
    Polar Surface Area: 45 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 216.5±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 4.57E-006 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):  1.476e+005
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.245E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -14.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0188
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9881  (months      )
   Biowin4 (Primary Survey Model) :   2.7935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3132
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6356
 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):  0.000609 Pa (4.57E-006 mm Hg)
  Log Koa (Koawin est  ): 15.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00492 
       Octanol/air (Koa) model:  252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.6370 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.447 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.914E+004
      Log Koc:  4.772 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.429E+013  hours   (1.012E+012 days)
    Half-Life from Model Lake : 2.649E+014  hours   (1.104E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.44e-010       0.682        1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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