ChemSpider 2D Image | 7-{4-[3-(2-Chlorophenyl)propanoyl]-1-piperazinyl}-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid | C25H25ClFN3O4

7-{4-[3-(2-Chlorophenyl)propanoyl]-1-piperazinyl}-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

  • Molecular FormulaC25H25ClFN3O4
  • Average mass485.935 Da
  • Monoisotopic mass485.151764 Da
  • ChemSpider ID10949637

More details:






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

3-Quinolinecarboxylic acid, 7-[4-[3-(2-chlorophenyl)-1-oxopropyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo- [ACD/Index Name]
7-{4-[3-(2-Chlorophenyl)propanoyl]-1-piperazinyl}-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
7-{4-[3-(2-Chlorphenyl)propanoyl]-1-piperazinyl}-1-ethyl-6-fluor-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
Acide 7-{4-[3-(2-chlorophényl)propanoyl]-1-pipérazinyl}-1-éthyl-6-fluoro-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
7-{4-[3-(2-CHLOROPHENYL)PROPANOYL]PIPERAZIN-1-YL}-1-ETHYL-6-FLUORO-4-OXOQUINOLINE-3-CARBOXYLIC ACID

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

Density: 1.4±0.1 g/cm3
Boiling Point: 722.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 390.9±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 139.08
ACD/KOC (pH 5.5): 942.29
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 22.14
Polar Surface Area: 81 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 352.9±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 7.28E-012 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):  0.3917
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4417 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 :   2.24E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.959E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -20.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5424
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2152  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9190  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2762
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7644
 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):  9.71E-010 Pa (7.28E-012 mm Hg)
  Log Koa (Koawin est  ): 23.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+003 
       Octanol/air (Koa) model:  2.23E+011 
   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 = 266.0532 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.946 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    :  9022
      Log Koc:  3.955 

 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: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.762E+018  hours   (2.401E+017 days)
    Half-Life from Model Lake : 6.286E+019  hours   (2.619E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       9.13e-011       0.959        1000       
   Water     4.14            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.43            3.89e+004    0          
     Persistence Time: 8.05e+003 hr




                    

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