ChemSpider 2D Image | (1S)-6-Fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl}-4-oxo-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate | C21H20FN3O6S

(1S)-6-Fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl}-4-oxo-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

  • Molecular FormulaC21H20FN3O6S
  • Average mass461.463 Da
  • Monoisotopic mass461.105682 Da
  • ChemSpider ID1166058

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-6-Fluor-1-methyl-7-{4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl}-4-oxo-4H-[1,3]thiazeto[3,2-a]chinolin-3-carboxylat [German] [ACD/IUPAC Name]
(1S)-6-Fluoro-1-méthyl-7-{4-[(5-méthyl-2-oxo-1,3-dioxol-4-yl)méthyl]pipérazin-4-ium-1-yl}-4-oxo-4H-[1,3]thiazéto[3,2-a]quinoléine-3-carboxylate [French] [ACD/IUPAC Name]
(1S)-6-Fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl}-4-oxo-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate [ACD/IUPAC Name]
Piperazinium, 4-[(1S)-3-carboxy-6-fluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinolin-7-yl]-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-, inner salt [ACD/Index Name]
123447-62-1 [RN]
Prulifloxacin [INN] [Wiki]
UNII-J42298IESW

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

ZINC01269201 [DBID]

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

Density:
Boiling Point: 633.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.8±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 5.75
ACD/KOC (pH 5.5): 83.76
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.76
Polar Surface Area: 129 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  783.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-019  (Modified Grain method)
    Subcooled liquid VP: 9.15E-016 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):  2181
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.206E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -13.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8184
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3502  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6948  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4409
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3582
 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):  1.22E-013 Pa (9.15E-016 mm Hg)
  Log Koa (Koawin est  ): 13.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+007 
       Octanol/air (Koa) model:  5.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 477.4343 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.130 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.989 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    :  375.4
      Log Koc:  2.574 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.987E+011  hours   (2.911E+010 days)
    Half-Life from Model Lake : 7.623E+012  hours   (3.176E+011 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       0.0211          0.423        1000       
   Water     58.7            4.32e+003    1000       
   Soil      41.2            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 942 hr

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