Flumequine C14H12FNO3 structure

Flashcard maker : Alden Wolfe

Molecular FormulaC14H12FNO3
Average mass261.248 Da
Density1.5±0.1 g/cm3
Boiling Point439.7±45.0 °C at 760 mmHg
Flash Point219.7±28.7 °C
Molar Refractivity65.1±0.4 cm3
Polarizability25.8±0.5 10-24cm3
Surface Tension62.4±5.0 dyne/cm
Molar Volume179.5±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      253 °C Jean-Claude Bradley Open Melting Point Dataset 13047, 8822
      254 °C Biosynth Q-201123
      260-262 °C LabNetwork LN00008112
    • Experimental Flash Point:

      219.7 °C Biosynth Q-201123
    • Experimental Gravity:

      219.7 g/mL Biosynth Q-201123
    • Experimental Solubility:

      DMSO 3 mg/mL; Water <1 mg/mL MedChem Express http://www.medchemexpress.com/amitriptyline-hydrochloride.html, HY-B0526
      DMSO:50 mg/mL MedChem Express HY-B0526
      Soluble in toluene. Chemodex F0079
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
      White to off-white powder Chemodex F0079
      White to off-white powder. Chemodex F0079
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS07 Biosynth Q-201123
      H315; H319; H335 Biosynth Q-201123
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201123
      Safety glasses if handling powder. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-201123
    • Target Organs:

      Topoisomerase inhibitor TargetMol T1060
    • Drug Status:

      withdrawn BIONET-Key Organics HS-0096
    • Compound Source:

      synthetic Microsource
      [01500992]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0526
      Antibacterial Topoisomerase MedChem Express HY-B0526
      Anti-infection MedChem Express HY-B0526
      Anti-infection; Cell Cycle/DNA Damage; MedChem Express HY-B0526
      DNA Damage/DNA Repair TargetMol T1060
      Flumequine is a synthetic chemotherapeutic antibiotic, inhibiting topoisomerase II with IC50 of 15 ?M.; Target: Topoisomerase II; Antibacterial; Flumequine has minimum inhibitory concentration (MIC) ranging from 0.06 ?g/mL to 32 ?g/mL in 12 clinical A. MedChem Express HY-B0526
      Topoisomerase II TargetMol T1060

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

Density: 1.5±0.1 g/cm3
Boiling Point: 439.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 219.7±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 52.42
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 179.5±5.0 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) = 2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 477.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 303.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.64E-011 (Modified Grain method)
 Subcooled liquid VP: 9.99E-008 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): 308.4
 log Kow used: 2.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5265 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines-acid
 Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.63E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.516E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.60 (KowWin est)
 Log Kaw used: -11.452 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.052
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4974
 Biowin2 (Non-Linear Model) : 0.0610
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7092 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5462 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2372
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9446
 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): 1.33E-005 Pa (9.99E-008 mm Hg)
 Log Koa (Koawin est ): 14.052
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.225 
 Octanol/air (Koa) model: 27.7 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.891 
 Mackay model : 0.947 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 99.3199 E-12 cm3/molecule-sec
 Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.292 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.636500 E-17 cm3/molecule-sec
 Half-Life = 0.700 Days (at 7E11 mol/cm3)
 Half-Life = 16.807 Hrs
 Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 71.25
 Log Koc: 1.853 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.60 (estimated)

 Volatilization from Water:
 Henry LC: 8.63E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.097E+010 hours (4.569E+008 days)
 Half-Life from Model Lake : 1.196E+011 hours (4.984E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 3.41 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.31 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 1.51e-005 2.24 1000 
 Water 15.1 900 1000 
 Soil 84.7 1.8e+003 1000 
 Sediment 0.15 8.1e+003 0 
 Persistence Time: 1.68e+003 hr




 

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