ChemSpider 2D Image | Rufloxacin | C17H18FN3O3S

Rufloxacin

  • Molecular FormulaC17H18FN3O3S
  • Average mass363.406 Da
  • Monoisotopic mass363.105286 Da
  • ChemSpider ID52489

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

101363-10-4 [RN]
7H-1,4-Thiazino[2,3,4-ij]quinoline-6-carboxylic acid, 9-fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo- [ACD/Index Name]
9-Fluor-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]chinolin-6-carbonsäure [German] [ACD/IUPAC Name]
9-Fluoro-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid [ACD/IUPAC Name]
9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid
9-Fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzothiazine-6-carboxylic acid
Acide 9-fluoro-10-(4-méthyl-1-pipérazinyl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoléine-6-carboxylique [French] [ACD/IUPAC Name]
Rufloxacine [French]
Rufloxacino [Spanish]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6080 [DBID]
AIDS094459 [DBID]
AIDS-094459 [DBID]
C11240 [DBID]
D02474 [DBID]
MF 934 [DBID]
ZINC00538328 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 574.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.3±30.1 °C
Index of Refraction: 1.720
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 234.9±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  1.545e+004
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5453.2 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 :   1.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -18.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7717
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1740
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5622
 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):  2.4E-008 Pa (1.8E-010 mm Hg)
  Log Koa (Koawin est  ): 18.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  125 
       Octanol/air (Koa) model:  2.58E+005 
   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 = 142.2411 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 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    :  220
      Log Koc:  2.342 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.033E+016  hours   (2.514E+015 days)
    Half-Life from Model Lake : 6.582E+017  hours   (2.742E+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       2.11e-009       1.78         1000       
   Water     53.3            4.32e+003    1000       
   Soil      46.6            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr




                    

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