ChemSpider 2D Image | Desethyl Chloroquine | C16H22ClN3

Desethyl Chloroquine

  • Molecular FormulaC16H22ClN3
  • Average mass291.819 Da
  • Monoisotopic mass291.150238 Da
  • ChemSpider ID86173

More details:






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

1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1-ethyl- [ACD/Index Name]
1476-52-4 [RN]
Desethyl Chloroquine
Monodesethylchloroquine
N4-(7-Chlor-4-chinolinyl)-N1-ethyl-1,4-pentandiamin [German] [ACD/IUPAC Name]
N4-(7-Chloro-4-quinoléinyl)-N1-éthyl-1,4-pentanediamine [French] [ACD/IUPAC Name]
N4-(7-Chloro-4-quinolinyl)-N1-ethyl-1,4-pentanediamine [ACD/IUPAC Name]
N4-(7-chloroquinolin-4-yl)-N1-ethylpentane-1,4-diamine
{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amine
1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1-ethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZC9Z9XX2PD [DBID]
NSC 13254 [DBID]
NSC13254 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2448 (estimated with error: 89) NIST Spectra mainlib_378098, replib_247182
      2575 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 1476524; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 451.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.0±27.3 °C
Index of Refraction: 1.603
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.27
Polar Surface Area: 37 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 256.4±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-007  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  80.22
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2537.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3463
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2372  (months      )
   Biowin4 (Primary Survey Model) :   3.1963  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0854
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3649
 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):  0.00116 Pa (8.72E-006 mm Hg)
  Log Koa (Koawin est  ): 14.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0853 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1963 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.57E+005
      Log Koc:  5.410 

 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 = 2.222 (BCF = 166.6)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.711E+009  hours   (1.129E+008 days)
    Half-Life from Model Lake : 2.957E+010  hours   (1.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.94e-006       1.84         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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