ChemSpider 2D Image | Amifloxacin | C16H19FN4O3

Amifloxacin

  • Molecular FormulaC16H19FN4O3
  • Average mass334.345 Da
  • Monoisotopic mass334.144104 Da
  • ChemSpider ID50111

More details:






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

289-231-8 [EINECS]
3-Quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-1-(methylamino)-7-(4-methyl-1-piperazinyl)-4-oxo- [ACD/Index Name]
5557
5TU5227KYQ
6-Fluor-1-(methylamino)-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Fluoro-1-(methylamino)-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
6-Fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
86393-37-5 [RN]
Acide 6-fluoro-1-(méthylamino)-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

AIDS007679 [DBID]
AIDS-007679 [DBID]
D02902 [DBID]
Win 49375 [DBID]
WIN-49375 [DBID]
Win-493753 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 532.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 275.8±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.89
Polar Surface Area: 76 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 231.7±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) =  -1.35
    Log Kow (Exper. database match) =  0.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-013  (Modified Grain method)
    MP  (exp database):  300 dec deg C
    Subcooled liquid VP: 9.11E-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):  1.215e+004
       log Kow used: 0.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.810E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (exp database)
  Log Kaw used:  -18.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5526
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8859  (months      )
   Biowin4 (Primary Survey Model) :   3.1662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4066
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4223
 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):  1.21E-007 Pa (9.11E-010 mm Hg)
  Log Koa (Koawin est  ): 18.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.7 
       Octanol/air (Koa) model:  1.7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 381.1729 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.204 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: 0.23 (expkow database)

 Volatilization from Water:
    Henry LC:  6.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+017  hours   (7.422E+015 days)
    Half-Life from Model Lake : 1.943E+018  hours   (8.097E+016 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       1.07e-010       0.671        1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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