ChemSpider 2D Image | N-{5-[(7-Chloro-4-quinolinyl)amino]-2-hydroxybenzyl}-N-ethylethanaminium | C20H23ClN3O

N-{5-[(7-Chloro-4-quinolinyl)amino]-2-hydroxybenzyl}-N-ethylethanaminium

  • Molecular FormulaC20H23ClN3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5329362
  • Charge - Charge


More details:






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

Benzenemethanaminium, 5-[(7-chloro-4-quinolinyl)amino]-N,N-diethyl-2-hydroxy- [ACD/Index Name]
N-{5-[(7-Chlor-4-chinolinyl)amino]-2-hydroxybenzyl}-N-ethylethanaminium [German] [ACD/IUPAC Name]
N-{5-[(7-Chloro-4-quinoléinyl)amino]-2-hydroxybenzyl}-N-éthyléthanaminium [French] [ACD/IUPAC Name]
N-{5-[(7-Chloro-4-quinolinyl)amino]-2-hydroxybenzyl}-N-ethylethanaminium [ACD/IUPAC Name]
amodiaquine cation
amodiaquine(1+)

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

ZINC00608172 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-011  (Modified Grain method)
    MP  (exp database):  208 dec deg C
    Subcooled liquid VP: 6.09E-009 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):  22.76
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -15.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0725
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8728  (months      )
   Biowin4 (Primary Survey Model) :   2.8123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4090
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7161
 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):  8.12E-007 Pa (6.09E-009 mm Hg)
  Log Koa (Koawin est  ): 19.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  5.87E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.8707 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.949 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.092E+005
      Log Koc:  5.908 

 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 = 2.372 (BCF = 235.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+014  hours   (4.611E+012 days)
    Half-Life from Model Lake : 1.207E+015  hours   (5.03E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       9.2e-009        0.732        1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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