ChemSpider 2D Image | Pefloxacin | C17H20FN3O3

Pefloxacin

  • Molecular FormulaC17H20FN3O3
  • Average mass333.357 Da
  • Monoisotopic mass333.148865 Da
  • ChemSpider ID46291

More details:



Featured data source



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

1-Ethyl-6-fluor-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
274-611-8 [EINECS]
2H52Z9F2Q5
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo- [ACD/Index Name]
5006
70458-92-3 [RN]
Acide 1-éthyl-6-fluoro-7-(4-méthyl-1-pipérazinyl)-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM 725 [DBID]
AIDS008377 [DBID]
AIDS-008377 [DBID]
AM-725 [DBID]
BAS 00463355 [DBID]
BRN 0567618 [DBID]
D02306 [DBID]
EU 5306 [DBID]
EU-5306 [DBID]
KBio3_002945 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 36 LKT Labs [P1622]
      319 LKT Labs [P1622]
      J01MA03 Wikidata Q2601859
      None LKT Labs [P1622]
      Xn LKT Labs [P1622]
    • Target Organs:

      Topoisomerase inhibitor TargetMol T0425
    • Chemical Class:

      A quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. ChEBI CHEBI:50199
    • Bio Activity:

      Antibacterial MedChem Express HY-B0147
      Anti-infection MedChem Express HY-B0147
      Anti-infection; MedChem Express HY-B0147
      DNA Damage/DNA Repair TargetMol T0425
      DNA topoisomerase IV TargetMol T0425
      Pefloxacin is a an antibacterial agent and prevents bacterial DNA replication by inhibiting DNA gyrase (topoisomerse) MedChem Express
      Pefloxacin is a an antibacterial agent and prevents bacterial DNA replication by inhibiting DNA gyrase (topoisomerse); Target: DNA gyrase; Pefloxacin is a synthetic chemotherapeutic agent used to treat severe and life-threatening bacterial infections. MedChem Express HY-B0147
      Pefloxacin is a an antibacterial agent and prevents bacterial DNA replication by inhibiting DNA gyrase (topoisomerse);Target: DNA gyrasePefloxacin is a synthetic chemotherapeutic agent used to treat severe and life-threatening bacterial infections. Pefloxacin is commonly referred to as afluoroquinolone (or quinolone) drug and is a member of the fluoroquinolone class of antibacterials. It is an analog of norfloxacin. It is a synthetic fluoroquinolone, belonging to the 3rd generation of quinolones. Pefloxacin is extensively prescribed in France. Pefloxacin has not been approved for use in the United States.;The bactericidal action of pefloxacin results from interference with the activity of the bacterial enzymes DNA gyrase and topoisomerase IV, which are needed for the transcription and replication of bacterial DNA. DNA gyrase appears to be the primary quinolone target for gram-negative bacteria. Topoisomerase IV appears to be the preferential target in gram-positive organisms. Inte MedChem Express HY-B0147

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 252.5±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) =  -0.09
    Log Kow (Exper. database match) =  0.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-012  (Modified Grain method)
    MP  (exp database):  271 dec deg C
    Subcooled liquid VP: 1.66E-009 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):  1.139e+004
       log Kow used: 0.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13508 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 :   1.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (exp database)
  Log Kaw used:  -16.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7574
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0661
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4712
 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):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  5.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.7615 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.640 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112
      Log Koc:  2.049 

 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: 0.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.597E+014  hours   (2.332E+013 days)
    Half-Life from Model Lake : 6.106E+015  hours   (2.544E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.48e-009       0.784        1000       
   Water     52.5            4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.54e+003 hr




                    

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