ChemSpider 2D Image | Enrofloxacin | C19H22FN3O3

Enrofloxacin

  • Molecular FormulaC19H22FN3O3
  • Average mass359.395 Da
  • Monoisotopic mass359.164520 Da
  • ChemSpider ID64326

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1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluor-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
3DX3XEK1BN
3-Quinolinecarboxylic acid, 1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo- [ACD/Index Name]
5963
93106-60-6 [RN]
Acide 1-cyclopropyl-7-(4-éthyl-1-pipérazinyl)-6-fluoro-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Enrofloxacin (USAN)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17849_FLUKA [DBID]
33699_RIEDEL [DBID]
AIDS008322 [DBID]
AIDS-008322 [DBID]
BRN 5307824 [DBID]
CHEBI:35720 [DBID]
D02473 [DBID]
HSDB 6952 [DBID]
MLS000069441 [DBID]
SMR000059011 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      None LKT Labs [E5369]
    • Target Organs:

      Antibiotic; DNA/RNA Synthesis inhibitor TargetMol T1617
    • Chemical Class:

      A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpi perazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. ChEBI CHEBI:35720
    • Compound Source:

      synthetic Microsource [01503721]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0502
      Anti-infection MedChem Express HY-B0502
      Anti-infection; MedChem Express HY-B0502
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T1617
      DNA synthesis TargetMol T1617
      Enrofloxacin(BAY-Vp2674; PD160788) is a fluoroquinolone antibiotic. MedChem Express
      Enrofloxacin(BAY-Vp2674; PD160788) is a fluoroquinolone antibiotic.; Target: Antibacterial; Enrofloxacin is a fluoroquinolone antibiotic sold by the Bayer Corporation under the trade name Baytril. MedChem Express HY-B0502
      Enrofloxacin(BAY-Vp2674; PD160788) is a fluoroquinolone antibiotic.;Target: AntibacterialEnrofloxacin is a fluoroquinolone antibiotic sold by the Bayer Corporation under the trade name Baytril. Enrofloxacin is currently approved by the FDA for the treatment of individual pets and domestic animals in the United States. Enrofloxacin is a bactericidal agent. The bactericidal activity of enrofloxacin is concentration-dependent, with susceptible bacteria cell death occurring within 20-30 minutes of exposure. Enrofloxacin has demonstrated a significant post-antibiotic effect for both Gram-negative and Gram-positive bacteria and is active in both stationary and growth phases of bacterial replication. Enrofloxacin has antibacterial activity against a broad spectrum of Gram-negative and Gram-positive bacteria. Its mechanism of action is not thoroughly understood, but it is believed to act by inhibiting bacterial DNA gyrase (a type-II topoisomerase), thereby preventing DNA supercoiling and D MedChem Express HY-B0502
      Veterinary antibacterial agent Zerenex Molecular [ZBioX-0436]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 560.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 292.8±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.23
Polar Surface Area: 64 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 259.4±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-012  (Modified Grain method)
    MP  (exp database):  220 deg C
    Subcooled liquid VP: 3.71E-010 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):  3397
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1969.3 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 :   1.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.260E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -16.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7698
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0920
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5922
 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):  4.95E-008 Pa (3.71E-010 mm Hg)
  Log Koa (Koawin est  ): 16.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.6 
       Octanol/air (Koa) model:  2.03E+004 
   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 = 325.0992 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.688 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.49
      Log Koc:  1.922 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.5E+014  hours   (3.125E+013 days)
    Half-Life from Model Lake : 8.181E+015  hours   (3.409E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.74e-009       0.786        1000       
   Water     50.3            4.32e+003    1000       
   Soil      49.6            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.6e+003 hr




                    

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