ChemSpider 2D Image | 6-Fluoro-4-oxo-1-[(1R,2S)-2-phenylcyclopropyl]-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid | C23H22FN3O3

6-Fluoro-4-oxo-1-[(1R,2S)-2-phenylcyclopropyl]-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid

  • Molecular FormulaC23H22FN3O3
  • Average mass407.438 Da
  • Monoisotopic mass407.164520 Da
  • ChemSpider ID113825

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-4-oxo-1-[(1R,2S)-2-phenylcyclopropyl]-7-(1-piperazinyl)- [ACD/Index Name]
6-Fluor-4-oxo-1-[(1R,2S)-2-phenylcyclopropyl]-7-(1-piperazinyl)-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Fluoro-4-oxo-1-[(1R,2S)-2-phenylcyclopropyl]-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
Acide 6-fluoro-4-oxo-1-[(1R,2S)-2-phénylcyclopropyl]-7-(1-pipérazinyl)-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
103531-48-2 [RN]
3-Quinolinecarboxylicacid, 6-fluoro-1,4-dihydro-4-oxo-1-(2-phenylcyclopropyl)-7-(1-piperazinyl)-,(1R-trans)- (9CI)
6-fluoro-7-(1-piperazinyl)-1-(2'-phenyl-1'-cyclopropyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic ac
6-Fluoro-7-(1-piperazinyl)-1-(2'-phenyl-1'-cyclopropyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
6-Fppcoqc

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

Density: 1.4±0.1 g/cm3
Boiling Point: 653.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 349.1±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.04
Polar Surface Area: 73 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 290.9±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  275.3
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.521 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 :   4.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.018E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -17.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2508
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6959  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1551
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5068
 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):  5.61E-010 Pa (4.21E-012 mm Hg)
  Log Koa (Koawin est  ): 19.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E+003 
       Octanol/air (Koa) model:  6.24E+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 = 313.2761 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.583 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    :  1369
      Log Koc:  3.137 

 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: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.875E+016  hours   (1.198E+015 days)
    Half-Life from Model Lake : 3.137E+017  hours   (1.307E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.45e-007       0.815        1000       
   Water     33.9            4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  0.0963          3.89e+004    0          
     Persistence Time: 2.24e+003 hr

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