ChemSpider 2D Image | N-methylquipazine | C14H17N3

N-methylquipazine

  • Molecular FormulaC14H17N3
  • Average mass227.305 Da
  • Monoisotopic mass227.142242 Da
  • ChemSpider ID4838

More details:

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

2-(4-Methyl-1-piperazinyl)chinolin [German] [ACD/IUPAC Name]
2-(4-Méthyl-1-pipérazinyl)quinoléine [French] [ACD/IUPAC Name]
2-(4-Methyl-1-piperazinyl)quinoline [ACD/IUPAC Name]
2-(4-methylpiperazin-1-yl)quinoline
28614-26-8 [RN]
N-methylquipazine
Quinoline, 2-(4-methyl-1-piperazinyl)- [ACD/Index Name]
2-(4-Methyl-piperazin-1-yl)-quinoline
2-(4-Methylpiperazinyl)-quinoline
AC1L1JF3
More...

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

0YV1ZIR6S0 [DBID]
CHEBI:64164 [DBID]
Lopac-Q-107 [DBID]
NCGC00015867-01 [DBID]
NCGC00024653-01 [DBID]
Tocris-0566 [DBID]
UNII:0YV1ZIR6S0 [DBID]
  • Miscellaneous

    • Chemical Class:

      An aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT<smallsub>3</smallsub> agonist. Has almost the same affinity fo r 5-HT<smallsub>3</smallsub> sites as quipazine but unlike the latter, does not bind to 5-HT<smallsub>1B</smallsub> sites. ChEBI CHEBI:64164
      An aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quip azine but unlike the latter, does not bind to 5-HT1B sites. ChEBI CHEBI:64164

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

Density: 1.1±0.1 g/cm3
Boiling Point: 379.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.3±25.1 °C
Index of Refraction: 1.624
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 13.99
ACD/KOC (pH 7.4): 173.08
Polar Surface Area: 19 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 200.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-006  (Modified Grain method)
    Subcooled liquid VP: 9.25E-005 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):  2141
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0969e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -9.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2288
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1872  (months      )
   Biowin4 (Primary Survey Model) :   2.9438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0051
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4458
 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):  0.0123 Pa (9.25E-005 mm Hg)
  Log Koa (Koawin est  ): 12.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  0.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00871 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.0009 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.842 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.69E+004
      Log Koc:  4.430 

 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 = 1.261 (BCF = 18.25)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.776E+008  hours   (1.157E+007 days)
    Half-Life from Model Lake : 3.028E+009  hours   (1.262E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.82e-005       0.828        1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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