ChemSpider 2D Image | (R)-balofloxacin | C20H24FN3O4

(R)-balofloxacin

  • Molecular FormulaC20H24FN3O4
  • Average mass389.421 Da
  • Monoisotopic mass389.175079 Da
  • ChemSpider ID4445651

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-balofloxacin
165881-73-2 [RN]
1-Cyclopropyl-6-fluor-8-methoxy-7-[(3R)-3-(methylamino)-1-piperidinyl]-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-(methylamino)-1-piperidinyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(3R)-3-(methylamino)-1-piperidinyl]-4-oxo- [ACD/Index Name]
Acide 1-cyclopropyl-6-fluoro-8-méthoxy-7-[(3R)-3-(méthylamino)-1-pipéridinyl]-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
1-cyclopropyl-6-fluoranyl-8-methoxy-7-[(3R)-3-(methylamino)piperidin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid
1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-(methylamino)-1-piperidinyl]-4-oxo-3-quinolinecarboxylic acid
Balofloxacin [INN] [Wiki]
BALOFLOXACIN, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y31020S523 [DBID]
C13906 [DBID]
UNII:Y31020S523 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 278.1±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  1265
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1519.3 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 :   5.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -17.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2931
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7305  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0872
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1327
 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):  9.03E-009 Pa (6.77E-011 mm Hg)
  Log Koa (Koawin est  ): 18.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  332 
       Octanol/air (Koa) model:  1.1E+006 
   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 = 133.8245 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 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    :  82.44
      Log Koc:  1.916 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+016  hours   (9.066E+014 days)
    Half-Life from Model Lake : 2.374E+017  hours   (9.89E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.47e-008       1.9          1000       
   Water     47.3            4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.69e+003 hr

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