ChemSpider 2D Image | irloxacin | C16H13FN2O3

irloxacin

  • Molecular FormulaC16H13FN2O3
  • Average mass300.284 Da
  • Monoisotopic mass300.091034 Da
  • ChemSpider ID59240

More details:

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

1-Ethyl-6-fluor-4-oxo-7-(1H-pyrrol-1-yl)-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Ethyl-6-fluoro-4-oxo-7-(1H-pyrrol-1-yl)-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-Ethyl-6-fluoro-4-oxo-7-(1H-pyrrol-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1H-pyrrol-1-yl)- [ACD/Index Name]
91524-15-1 [RN]
Acide 1-éthyl-6-fluoro-4-oxo-7-(1H-pyrrol-1-yl)-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
irloxacin [INN]
irloxacine [French] [INN]
irloxacino [Spanish] [INN]
irloxacinum [Latin] [INN]
More...

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

36SG77D21B [DBID]
5693 [DBID]
AIDS007702 [DBID]
AIDS-007702 [DBID]
E 3432 [DBID]
E-3432 [DBID]
NSC 610496 [DBID]
NSC610496 [DBID]
UNII:36SG77D21B [DBID]
UNII-36SG77D21B [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 253.7±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 52.73
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 63 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 220.1±7.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.87E-007 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):  225.8
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.79 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 :   2.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.504E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -15.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3311
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2160  (months      )
   Biowin4 (Primary Survey Model) :   3.5033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1555
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1436
 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):  3.83E-005 Pa (2.87E-007 mm Hg)
  Log Koa (Koawin est  ): 18.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0784 
       Octanol/air (Koa) model:  7.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.739 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3978 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.7
      Log Koc:  2.195 

 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: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.01E+014  hours   (1.671E+013 days)
    Half-Life from Model Lake : 4.375E+015  hours   (1.823E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       7.29e-011       1.92         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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