ChemSpider 2D Image | Sarafloxacin | C20H17F2N3O3

Sarafloxacin

  • Molecular FormulaC20H17F2N3O3
  • Average mass385.364 Da
  • Monoisotopic mass385.123810 Da
  • ChemSpider ID50727

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

3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)- [ACD/Index Name]
6568
6-Fluor-1-(4-fluorphenyl)-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
91296-87-6 [RN]
98105-99-8 [RN]
Acide 6-fluoro-1-(4-fluorophényl)-4-oxo-7-(1-pipérazinyl)-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
RC3WJ907XY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33497_RIEDEL [DBID]
A 56620 [DBID]
A-56620 [DBID]
AIDS007735 [DBID]
AIDS-007735 [DBID]
AIDS035742 [DBID]
AIDS-035742 [DBID]
HSDB 7035 [DBID]
KBio3_002868 [DBID]
PD 121960 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 621.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 329.6±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): -2.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 268.3±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) =  1.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  611.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  323.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
        Subcooled liquid VP: 3.75E-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):  1139
           log Kow used: 1.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3046.3 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 :   1.92E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.212E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.07  (KowWin est)
      Log Kaw used:  -17.105  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.175
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.2331
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3906  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1493  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1027
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.4676
     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):  5E-009 Pa (3.75E-011 mm Hg)
      Log Koa (Koawin est  ): 18.175
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  600 
           Octanol/air (Koa) model:  3.67E+005 
       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 = 312.6432 E-12 cm3/molecule-sec
          Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.632 Min
       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    :  2395
          Log Koc:  3.379 
    
     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: 1.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.986E+015  hours   (2.494E+014 days)
        Half-Life from Model Lake :  6.53E+016  hours   (2.721E+015 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       9.47e-008       0.817        1000       
       Water     46.1            4.32e+003    1000       
       Soil      53.8            8.64e+003    1000       
       Sediment  0.102           3.89e+004    0          
         Persistence Time: 1.73e+003 hr
    
    
    
    
                        

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