ChemSpider 2D Image | N-[4-(4-Ethyl-1-piperazinyl)phenyl]-4-quinolinamine | C21H24N4

N-[4-(4-Ethyl-1-piperazinyl)phenyl]-4-quinolinamine

  • Molecular FormulaC21H24N4
  • Average mass332.442 Da
  • Monoisotopic mass332.200104 Da
  • ChemSpider ID547437

More details:

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

4-Quinolinamine, N-[4-(4-ethyl-1-piperazinyl)phenyl]- [ACD/Index Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-4-chinolinamin [German] [ACD/IUPAC Name]
N-[4-(4-Éthyl-1-pipérazinyl)phényl]-4-quinoléinamine [French] [ACD/IUPAC Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-4-quinolinamine [ACD/IUPAC Name]
[4-(4-ethylpiperazinyl)phenyl]-4-quinolylamine
313494-81-4 [RN]
Benzene, 1-(4-ethylpiperazin-1-yl)-4-(quinolin-4-ylamino)-
N-(4-(4-Ethylpiperazin-1-yl)phenyl)quinolin-4-amine
N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine
ST049212

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

A0853/0039959 [DBID]
CDS1_002483 [DBID]
ChemDiv1_018739 [DBID]
DivK1c_003523 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.2±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 87.68
ACD/KOC (pH 7.4): 570.29
Polar Surface Area: 31 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 283.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  56.29
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2480.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -13.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0550
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8199  (months      )
   Biowin4 (Primary Survey Model) :   2.6837  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3933
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0794
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 17.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  3.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 517.5896 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.879 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.052E+005
      Log Koc:  5.782 

 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 = 2.145 (BCF = 139.5)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+012  hours   (5.411E+010 days)
    Half-Life from Model Lake : 1.417E+013  hours   (5.903E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       4.1e-008        0.496        1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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