ChemSpider 2D Image | 7-Chloro-4-methyl-2-(4-phenyl-1-piperazinyl)quinolinium | C20H21ClN3

7-Chloro-4-methyl-2-(4-phenyl-1-piperazinyl)quinolinium

  • Molecular FormulaC20H21ClN3
  • Average mass338.853 Da
  • Monoisotopic mass338.141846 Da
  • ChemSpider ID5762809

  • Charge - Charge

More details:

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

7-Chlor-4-methyl-2-(4-phenyl-1-piperazinyl)chinolinium [German] [ACD/IUPAC Name]
7-Chloro-4-méthyl-2-(4-phényl-1-pipérazinyl)quinoléinium [French] [ACD/IUPAC Name]
7-Chloro-4-methyl-2-(4-phenyl-1-piperazinyl)quinolinium [ACD/IUPAC Name]
Quinolinium, 7-chloro-4-methyl-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]

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

ZINC04982141 [DBID]

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

Density:
Boiling Point: 540.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1560.48
ACD/KOC (pH 5.5): 5405.29
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3310.24
ACD/KOC (pH 7.4): 11466.24
Polar Surface Area: 21 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.07102
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.547 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -9.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1765
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6835  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5553  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2621
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2084
 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):  3.84E-005 Pa (2.88E-007 mm Hg)
  Log Koa (Koawin est  ): 15.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0781 
       Octanol/air (Koa) model:  731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.7878 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.213 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.737E+005
      Log Koc:  5.573 

 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 = 3.821 (BCF = 6616)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+008  hours   (7.363E+006 days)
    Half-Life from Model Lake : 1.928E+009  hours   (8.032E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       3.27e-005       0.874        1000       
   Water     1.36            4.32e+003    1000       
   Soil      62.8            8.64e+003    1000       
   Sediment  35.9            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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