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ChemSpider 2D Image | Hydroxychloroquine | C18H26ClN3O

Hydroxychloroquine

  • Molecular FormulaC18H26ClN3O
  • Average mass335.871 Da
  • Monoisotopic mass335.176453 Da
  • ChemSpider ID3526

More details:



Featured data source



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

2-[{4-[(7-Chlor-4-chinolinyl)amino]pentyl}(ethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[{4-[(7-Chloro-4-quinoléinyl)amino]pentyl}(éthyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[{4-[(7-Chloro-4-quinolinyl)amino]pentyl}(ethyl)amino]ethanol [ACD/IUPAC Name]
2-[{4-[(7-Chloroquinolin-4-yl)amino]pentyl}(ethyl)amino]ethanol
204-249-8 [EINECS]
Ercoquin
ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethylamino)-
Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]- [ACD/Index Name]
Hydroxychloroquine [Wiki]
Plaquenil sulfate
More...

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

AIDS001918 [DBID]
AIDS-001918 [DBID]
BRN 0253894 [DBID]
C07043 [DBID]
DivK1c_000942 [DBID]
KBio1_000942 [DBID]
NINDS_000942 [DBID]
NSC4375 [DBID]
NSC4375 (MONOSULFATE SALT) [DBID]
SPBio_001116 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2740 (estimated with error: 89) NIST Spectra mainlib_246973, replib_298688, replib_247945
    • Retention Index (Normal Alkane):

      2872 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 118423; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2876.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 118423; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      2895.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 118423; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 266.3±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 7.73
ACD/KOC (pH 7.4): 54.85
Polar Surface Area: 48 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 285.4±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-010  (Modified Grain method)
    MP  (exp database):  90 deg C
    Subcooled liquid VP: 4.19E-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):  197.6
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.219E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -14.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1249
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0205  (months      )
   Biowin4 (Primary Survey Model) :   2.9309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4323
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  1.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.0412 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.371E+004
      Log Koc:  4.528 

 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 = 0.984 (BCF = 9.649)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.73E+013  hours   (1.138E+012 days)
    Half-Life from Model Lake : 2.979E+014  hours   (1.241E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       4.51e-009       1.63         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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