ChemSpider 2D Image | Chloroxine | C9H5Cl2NO

Chloroxine

  • Molecular FormulaC9H5Cl2NO
  • Average mass214.048 Da
  • Monoisotopic mass212.974823 Da
  • ChemSpider ID2621

More details:



Featured data source



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

212-258-3 [EINECS]
2I8BD50I8B
5,7-Dichlor-8-chinolinol [German] [ACD/IUPAC Name]
5,7-Dichlor-8-hydroxychinolin [German]
5,7-dichlorchinolin-8-ol [German]
5,7-Dichloro-8-hydroxyquinoline
5,7-Dichloro-8-quinoléinol [French] [ACD/IUPAC Name]
5,7-Dichloro-8-quinolinol [ACD/IUPAC Name]
5,7-dichloroquinoléin-8-ol [French]
5,7-dichloroquinolin-8-ol
More...

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

AI3-08632 [DBID]
AIDS020549 [DBID]
AIDS-020549 [DBID]
AIDS020551 [DBID]
AIDS-020551 [DBID]
AIDS159829 [DBID]
AIDS-159829 [DBID]
BAS 00659434 [DBID]
BRN 0005289 [DBID]
BRN 0153606 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15344]
      WHITE POWDER NIH Clinical Collection [SMR000312779]
    • Safety:

      20/21/22 Novochemy [NC-15344]
      20/21/36/37/39 Novochemy [NC-15344]
      26-37 Alfa Aesar B23809
      36/37/38 Alfa Aesar B23809
      Danger Biosynth W-104320
      GHS05; GHS07 Biosynth W-104320
      GHS07; GHS09 Novochemy [NC-15344]
      H302; H315; H318; H335 Biosynth W-104320
      H315-H319-H335 Alfa Aesar B23809
      H332; H403 Novochemy [NC-15344]
      P261; P280; P305+P351+P338 Biosynth W-104320
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23809
      P301+P310; P337+P313 Novochemy [NC-15344]
      R52/53 Novochemy [NC-15344]
      Warning Alfa Aesar B23809
      Warning Novochemy [NC-15344]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23809
    • Target Organs:

      Antibiotic TargetMol T0500
    • Chemical Class:

      A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is u sed for the treatment of dandruff and seborrhoeic dermatitis of the scalp. ChEBI CHEBI:59477
    • Compound Source:

      synthetic Microsource [01503202]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0295
      Anti-infection MedChem Express HY-B0295
      Anti-infection; MedChem Express HY-B0295
      Chloroxine is a synthetic antibacterial compound that is effective in the treatment of dandruff and seborrheic dermatitis when incorporated in a shampoo. MedChem Express
      Chloroxine is a synthetic antibacterial compound that is effective in the treatment of dandruff and seborrheic dermatitis when incorporated in a shampoo.; Target: Antibacterial; Chloroxine is an antibacterial drug. MedChem Express HY-B0295
      Chloroxine is a synthetic antibacterial compound that is effective in the treatment of dandruff and seborrheic dermatitis when incorporated in a shampoo.;Target: AntibacterialChloroxine is an antibacterial drug. Oral formulations are used in infectious diarrhea, disorders of the intestinal microflora (e.g. after antibiotic treatment), giardiasis, inflammatory bowel disease. It is also useful for dandruff and seborrheic dermatitis, as used in shampoos and dermal creams like. Chloroxine has bacteriostatic, fungistatic and antiprotozoal properties. It is effective against Streptococci, Staphylococci, Candida, Candida albicans, Shigella and Trichomonads. MedChem Express HY-B0295
      Microbiology & Virology TargetMol T0500
      Others TargetMol T0500
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 354.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 168.3±26.5 °C
Index of Refraction: 1.702
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 19.38
ACD/KOC (pH 5.5): 130.33
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 24.81
Polar Surface Area: 33 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 139.1±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-006  (Modified Grain method)
    MP  (exp database):  179.5 deg C
    Subcooled liquid VP: 8.7E-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):  424.4
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-011  atm-m3/mole
   Group Method:   1.38E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -8.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3966
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1848
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2695
 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):  0.0116 Pa (8.7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00925 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3127 E-12 cm3/molecule-sec
      Half-Life =     1.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8304
      Log Koc:  3.919 

 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 = 1.173 (BCF = 14.88)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.207E+006  hours   (2.586E+005 days)
    Half-Life from Model Lake : 6.771E+007  hours   (2.821E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00111         30.9         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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