ChemSpider 2D Image | Balofloxacin | C20H24FN3O4

Balofloxacin

  • Molecular FormulaC20H24FN3O4
  • Average mass389.421 Da
  • Monoisotopic mass389.175079 Da
  • ChemSpider ID59361

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

(±)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[3-(methylamino)-1-piperidinyl]-4-oxo-3-quinolinecarboxylic acid
127294-70-6 [RN]
1-Cyclopropyl-6-fluor-8-methoxy-7-[3-(methylamino)-1-piperidinyl]-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)-1-piperidinyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[3-(methylamino)-1-piperidinyl]-4-oxo- [ACD/Index Name]
7236
Acide 1-cyclopropyl-6-fluoro-8-méthoxy-7-[3-(méthylamino)-1-pipéridinyl]-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Balofloxacin [INN] [Wiki]
BALOFLOXACIN, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

978810XDV2 [DBID]
AIDS097624 [DBID]
AIDS-097624 [DBID]
Q 35 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 094170
    • Target Organs:

      Antibiotic; DNA grase inhibitor TargetMol T0116
    • Bio Activity:

      Antibacterial MedChem Express HY-B0159
      Anti-infection MedChem Express HY-B0159
      Anti-infection; MedChem Express HY-B0159
      Balofloxacin is quinolone antibiotic, inhibiting the synthesis of bacterial DNA by interference with the enqyme DNA gyrase. MedChem Express
      Balofloxacin is quinolone antibiotic, inhibiting the synthesis of bacterial DNA by interference with the enqyme DNA gyrase.; Target: Antibacterial; DNA gyrase.; Balofloxacin, an orally active fluoroquinolone antibiotic, has been developed by Choongwae Pharma in Korea, for the treatment of urinary tract infection (UTI). MedChem Express HY-B0159
      Balofloxacin is quinolone antibiotic, inhibiting the synthesis of bacterial DNA by interference with the enqyme DNA gyrase.;Target: Antibacterial; DNA gyrase.Balofloxacin, an orally active fluoroquinolone antibiotic, has been developed by Choongwae Pharma in Korea, for the treatment of urinary tract infection (UTI). Chugai and Ciba were developing balofloxacin for respiratory tract infections (RTI) but discontinued development in 1995 due to changes in Chugai's R&D focus and a lack of efficacy of the drug. Following phase II trials, Choongwae bought the rights to develop balofloxacin in Korea from Chugai. Phase III trials for UTI were completed in early 2001. Balofloxacin was approved by the Korean FDA in December 2001 for UTI. In March 2002, phase II trials were underway for RTI. MedChem Express HY-B0159
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T0116
      DNA grase TargetMol T0116

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 278.1±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.77E-011 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):  1265
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1519.3 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 :   5.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -17.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2931
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7305  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0872
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1327
 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):  9.03E-009 Pa (6.77E-011 mm Hg)
  Log Koa (Koawin est  ): 18.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  332 
       Octanol/air (Koa) model:  1.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.8245 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.44
      Log Koc:  1.916 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+016  hours   (9.066E+014 days)
    Half-Life from Model Lake : 2.374E+017  hours   (9.89E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.47e-008       1.9          1000       
   Water     47.3            4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.69e+003 hr




                    

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