Diloxanide furoate C14H11Cl2NO4 structure – Flashcards

Flashcard maker : Julia Rush

C14H11Cl2NO4 structure
Molecular Formula C14H11Cl2NO4
Average mass 328.147 Da
Density 1.4±0.1 g/cm3
Boiling Point 438.4±45.0 °C at 760 mmHg
Flash Point 218.9±28.7 °C
Molar Refractivity 78.8±0.3 cm3
Polarizability 31.3±0.5 10-24cm3
Surface Tension 52.4±3.0 dyne/cm
Molar Volume 230.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Flash Point:

      219 °C Biosynth Q-200990
    • Experimental Gravity:

      219 g/mL Biosynth Q-200990
    • Experimental Solubility:

      No data available MedChem Express http://www.medchemexpress.com/Furaltadone-hydrochloride.html, HY-B1147
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-200990
      H302 Biosynth Q-200990
      P301+P312; P330 Biosynth Q-200990
      Warning Biosynth Q-200990
    • Compound Source:

      synthetic Microsource
    • Bio Activity:

      Anti-infection MedChem Express HY-B1147
      Anti-infection; MedChem Express HY-B1147
      Antiparasitic MedChem Express HY-B1147
      Diloxanide furoate is a luminal amebicide used in the treatment of Amebiasis, is considered the luminal agent of choice for mild intestinal amebiasis or asymptomatic cyst carriers. MedChem Express http://www.medchemexpress.com/Furaltadone-hydrochloride.html, HY-B1147

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

Density: 1.4±0.1 g/cm3
Boiling Point: 438.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.9±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.23
ACD/KOC (pH 5.5): 445.58
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.23
ACD/KOC (pH 7.4): 445.58
Polar Surface Area: 60 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 230.4±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) = 2.17
 Log Kow (Exper. database match) = 2.24
 Exper. Ref: Dutta,H et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 421.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 159.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.04E-007 (Modified Grain method)
 Subcooled liquid VP: 2.51E-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): 102.4
 log Kow used: 2.24 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1436.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.73E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.385E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.24 (exp database)
 Log Kaw used: -8.817 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.057
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7529
 Biowin2 (Non-Linear Model) : 0.8044
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2136 (months )
 Biowin4 (Primary Survey Model) : 3.6075 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2157
 Biowin6 (MITI Non-Linear Model): 0.0158
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5027
 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): 0.000335 Pa (2.51E-006 mm Hg)
 Log Koa (Koawin est ): 11.057
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00896 
 Octanol/air (Koa) model: 0.028 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.245 
 Mackay model : 0.418 
 Octanol/air (Koa) model: 0.691 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 46.8072 E-12 cm3/molecule-sec
 Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.742 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 816.4
 Log Koc: 2.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.260E+000 L/mol-sec
 Kb Half-Life at pH 8: 3.550 days 
 Kb Half-Life at pH 7: 35.496 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.025 (BCF = 10.59)
 log Kow used: 2.24 (expkow database)

 Volatilization from Water:
 Henry LC: 3.73E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.843E+007 hours (1.185E+006 days)
 Half-Life from Model Lake : 3.102E+008 hours (1.292E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.54 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.44 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 0.000334 5.48 1000 
 Water 18.5 1.44e+003 1000 
 Soil 81.4 2.88e+003 1000 
 Sediment 0.101 1.3e+004 0 
 Persistence Time: 2.13e+003 hr


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