ChemSpider 2D Image | 1-Ethyl-6-fluoro-7-{4-[(4-methyl-5-methylene-2-oxo-1,3-dioxolan-4-yl)oxy]-1-piperazinyl}-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid | C21H22FN3O7

1-Ethyl-6-fluoro-7-{4-[(4-methyl-5-methylene-2-oxo-1,3-dioxolan-4-yl)oxy]-1-piperazinyl}-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

  • Molecular FormulaC21H22FN3O7
  • Average mass447.414 Da
  • Monoisotopic mass447.144165 Da
  • ChemSpider ID170821

More details:

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

1-Ethyl-6-fluor-7-{4-[(4-methyl-5-methylen-2-oxo-1,3-dioxolan-4-yl)oxy]-1-piperazinyl}-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Ethyl-6-fluoro-7-{4-[(4-methyl-5-methylene-2-oxo-1,3-dioxolan-4-yl)oxy]-1-piperazinyl}-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-ethyl-6-fluoro-7-{4-[(4-methyl-5-methylidene-2-oxo-1,3-dioxolan-4-yl)oxy]piperazin-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-[4-[(4-methyl-5-methylene-2-oxo-1,3-dioxolan-4-yl)oxy]-1-piperazinyl]-4-oxo- [ACD/Index Name]
Acide 1-éthyl-6-fluoro-7-{4-[(4-méthyl-5-méthylène-2-oxo-1,3-dioxolan-4-yl)oxy]-1-pipérazinyl}-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
117458-86-3 [RN]
1-Ethyl-6-fluoro-7-[4-(4-methyl-5-methylene-2-oxo-[1,3]dioxolan-4-yloxy)-piperazin-1-yl]-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-7-(4-((4-methyl-5-methylene-2-oxo-1,3-dioxolan-4-yl)oxy)-1-piperazinyl)-4-oxo-
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-((4-methyl-5-methylene-2-oxo-1,3-dioxolan-4-yl)oxy)-1-piperazinyl)-4-oxo-
N-((4-Methyl-5-methylene-2-oxo-1,3-dioxolan-4-yl)oxy)norfloxacin

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

BRN 6550570 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 620.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 328.8±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 34.83
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 296.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-016  (Modified Grain method)
    Subcooled liquid VP: 7.67E-013 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):  54.43
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2540.6 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 :   2.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.307E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -18.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7904
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4239  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2406
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8776
 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):  1.02E-010 Pa (7.67E-013 mm Hg)
  Log Koa (Koawin est  ): 20.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+004 
       Octanol/air (Koa) model:  4.02E+007 
   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 = 376.0640 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.478 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 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    :  878.9
      Log Koc:  2.944 

 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: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.733E+016  hours   (2.389E+015 days)
    Half-Life from Model Lake : 6.255E+017  hours   (2.606E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       2.15e-007       0.677        1000       
   Water     19.2            4.32e+003    1000       
   Soil      80.7            8.64e+003    1000       
   Sediment  0.0965          3.89e+004    0          
     Persistence Time: 3.48e+003 hr

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