Chloroxine C9H5Cl2NO structure

C9H5Cl2NO structure
Molecular Formula C9H5Cl2NO
Average mass 214.048 Da
Density 1.5±0.1 g/cm3
Boiling Point 354.7±37.0 °C at 760 mmHg
Flash Point 168.3±26.5 °C
Molar Refractivity 53.9±0.3 cm3
Polarizability 21.4±0.5 10-24cm3
Surface Tension 63.1±3.0 dyne/cm
Molar Volume 139.1±3.0 cm3
  • 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
    • 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




 

Click to predict properties on the Chemicalize site