ChemSpider 2D Image | Acorafloxacin | C21H23F2N3O4

Acorafloxacin

  • Molecular FormulaC21H23F2N3O4
  • Average mass419.422 Da
  • Monoisotopic mass419.165649 Da
  • ChemSpider ID9721013
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Quinolinecarboxylic acid, 7-[(3E)-3-(2-amino-1-fluoroethylidene)-1-piperidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo- [ACD/Index Name]
7-[(3E)-3-(2-Amino-1-fluorethyliden)-1-piperidinyl]-1-cyclopropyl-6-fluor-8-methoxy-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
7-[(3E)-3-(2-Amino-1-fluoroethylidene)-1-piperidinyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
878592-87-1 [RN]
Acide 7-[(3E)-3-(2-amino-1-fluoroéthylidène)-1-pipéridinyl]-1-cyclopropyl-6-fluoro-8-méthoxy-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Acorafloxacin [INN] [USAN]
acorafloxacine [French] [INN]
acorafloxacino [Spanish] [INN]
acorafloxacinum [Latin] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.3±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 289.2±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-015  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  317.1
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  372.78 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 :   8.47E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -17.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3074
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6642  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0666
 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):  2.17E-009 Pa (1.63E-011 mm Hg)
  Log Koa (Koawin est  ): 18.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+003 
       Octanol/air (Koa) model:  2.09E+006 
   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 =  71.7881 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.398748 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.418 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    :  334.6
      Log Koc:  2.525 

 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: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+016  hours   (5.899E+014 days)
    Half-Life from Model Lake : 1.544E+017  hours   (6.435E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       8.27e-008       1.02         1000       
   Water     38.1            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  0.0979          3.89e+004    0          
     Persistence Time: 2.03e+003 hr




                    

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