ChemSpider 2D Image | Oxociprofloxacin | C17H16FN3O4

Oxociprofloxacin

  • Molecular FormulaC17H16FN3O4
  • Average mass345.325 Da
  • Monoisotopic mass345.112488 Da
  • ChemSpider ID113697

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

103237-52-1 [RN]
1-Cyclopropyl-6-fluor-4-oxo-7-(3-oxo-1-piperazinyl)-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Cyclopropyl-6-fluoro-4-oxo-7-(3-oxo-1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-Cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(3-oxo-1-piperazinyl)- [ACD/Index Name]
Acide 1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxo-1-pipérazinyl)-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Oxociprofloxacin
1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(3-oxo-1-piperazinyl)-3-quinolinecarboxylic acid
1-cyclopropyl-6-fluoro-4-keto-7-(3-ketopiperazin-1-yl)quinoline-3-carboxylic acid
1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxo-1-piperazinyl)-3-quinolinecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y901RQ8CDM [DBID]
UNII:Y901RQ8CDM [DBID]
UNII-Y901RQ8CDM [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: 682.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 366.5±31.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.02
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.39
    ACD/LogD (pH 7.4): -1.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 74.1±3.0 dyne/cm
    Molar Volume: 223.3±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) =  1.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  563.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  242.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.85E-012  (Modified Grain method)
        Subcooled liquid VP: 6.44E-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):  783.5
           log Kow used: 1.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  24824 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.13E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.653E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.08  (KowWin est)
      Log Kaw used:  -18.335  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.415
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3477
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8074  (months      )
       Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0917
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9116
     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):  8.59E-008 Pa (6.44E-010 mm Hg)
      Log Koa (Koawin est  ): 19.415
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  34.9 
           Octanol/air (Koa) model:  6.38E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 234.9184 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.546 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): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  11.82
          Log Koc:  1.073 
    
     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: 1.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.628E+016  hours   (4.012E+015 days)
        Half-Life from Model Lake :  1.05E+018  hours   (4.377E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       2.63e-010       1.09         1000       
       Water     42.2            1.44e+003    1000       
       Soil      57.7            2.88e+003    1000       
       Sediment  0.092           1.3e+004     0          
         Persistence Time: 1.31e+003 hr
    
    
    
    
                        

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