ChemSpider 2D Image | Ibafloxacin | C15H14FNO3

Ibafloxacin

  • Molecular FormulaC15H14FNO3
  • Average mass275.275 Da
  • Monoisotopic mass275.095764 Da
  • ChemSpider ID64324

More details:



Featured data source



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

1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-5,8-dimethyl-1-oxo- [ACD/Index Name]
53VPK9R0T5
6398
91618-36-9 [RN]
9-Fluor-5,8-dimethyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]chinolin-2-carbonsäure [German] [ACD/IUPAC Name]
9-Fluoro-5,8-dimethyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid [ACD/IUPAC Name]
9-fluoro-6,7-dihydro-5,8-dimethyl-1-oxo-1h,5h-benzo[ij]quinolizine-2-carboxylic acid
Acide 9-fluoro-5,8-diméthyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoléine-2-carboxylique [French] [ACD/IUPAC Name]
Ibafloxacine [French]
More...

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

R 835 [DBID]
AIDS007687 [DBID]
AIDS-007687 [DBID]
R-835 [DBID]
S 25930 [DBID]
S-25930 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 477.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.6±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 3.43
ACD/KOC (pH 5.5): 59.58
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 58 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 195.3±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-011  (Modified Grain method)
    Subcooled liquid VP: 5.41E-008 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):  87.57
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2647.5 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 :   1.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -11.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4908
   Biowin2 (Non-Linear Model)     :   0.0505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1897
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9507
 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):  7.21E-006 Pa (5.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  61.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7835 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.418500 E-17 cm3/molecule-sec
      Half-Life =     0.335 Days (at 7E11 mol/cm3)
      Half-Life =      8.046 Hrs
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.2
      Log Koc:  2.080 

 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: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.196E+009  hours   (2.998E+008 days)
    Half-Life from Model Lake :  7.85E+010  hours   (3.271E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       4.04e-005       1.93         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

Click to predict properties on the Chemicalize site