ChemSpider 2D Image | (R)-tosufloxacin | C19H15F3N4O3

(R)-tosufloxacin

  • Molecular FormulaC19H15F3N4O3
  • Average mass404.343 Da
  • Monoisotopic mass404.109619 Da
  • ChemSpider ID21232913

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(R)-tosufloxacin
1,8-Naphthyridine-3-carboxylic acid, 7-[(3R)-3-amino-1-pyrrolidinyl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo- [ACD/Index Name]
7-[(3R)-3-Amino-1-pyrrolidinyl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid [ACD/IUPAC Name]
7-[(3R)-3-Amino-1-pyrrolidinyl]-1-(2,4-difluorphenyl)-6-fluor-4-oxo-1,4-dihydro-1,8-naphthyridin-3-carbonsäure [German] [ACD/IUPAC Name]
Acide 7-[(3R)-3-amino-1-pyrrolidinyl]-1-(2,4-difluorophényl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphtyridine-3-carboxylique [French] [ACD/IUPAC Name]
1,8-Naphthyridine-3-carboxylic acid, 7-[(3S)-3-amino-1-pyrrolidinyl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo- [ACD/Index Name]
100490-36-6 [RN]
7-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
7-[(3S)-3-amino-1-pyrrolidinyl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
7-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS111213 [DBID]
AIDS-111213 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (<stereo>R</stereo>)-enantiomer of tosufloxacin. ChEBI CHEBI:77584

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

Density: 1.6±0.1 g/cm3
Boiling Point: 614.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.4±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 259.5±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  7.714e+004
       log Kow used: -1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30050 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 :   3.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -16.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0368
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6035  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0827
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0205
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 15.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  1.15E+003 
   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 =  88.8494 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.420000 E-17 cm3/molecule-sec
      Half-Life =     2.729 Days (at 7E11 mol/cm3)
      Half-Life =     65.486 Hrs
   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    :  1585
      Log Koc:  3.200 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.656E+015  hours   (1.523E+014 days)
    Half-Life from Model Lake : 3.989E+016  hours   (1.662E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.74e-007       2.77         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr




                    

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