ChemSpider 2D Image | 1-Ethyl-6-fluoro-4-oxo-7-{4-[(3-pyridinylcarbonyl)carbamothioyl]-1-piperazinyl}-1,4-dihydro-3-quinolinecarboxylic acid | C23H22FN5O4S

1-Ethyl-6-fluoro-4-oxo-7-{4-[(3-pyridinylcarbonyl)carbamothioyl]-1-piperazinyl}-1,4-dihydro-3-quinolinecarboxylic acid

  • Molecular FormulaC23H22FN5O4S
  • Average mass483.515 Da
  • Monoisotopic mass483.137665 Da
  • ChemSpider ID12524822

More details:

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

1-Ethyl-6-fluor-4-oxo-7-{4-[(3-pyridinylcarbonyl)carbamothioyl]-1-piperazinyl}-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Ethyl-6-fluoro-4-oxo-7-{4-[(3-pyridinylcarbonyl)carbamothioyl]-1-piperazinyl}-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-[4-[[(3-pyridinylcarbonyl)amino]thioxomethyl]-1-piperazinyl]- [ACD/Index Name]
Acide 1-éthyl-6-fluoro-4-oxo-7-{4-[(3-pyridinylcarbonyl)carbamothioyl]-1-pipérazinyl}-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
1-Ethyl-6-fluoro-4-oxo-7-[4-(pyridine-3-carbonyl)-aminocarbothioyl]-piperazin-1-yl)-1,4-dihydro-quinoline-3-carboxylic acid
1-ethyl-6-fluoro-4-oxo-7-[4-(pyridine-3-carbonylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylic acid
1-ethyl-6-fluoro-4-oxo-7-{4-[(pyridin-3-ylcarbonyl)carbamothioyl]piperazin-1-yl}-1,4-dihydroquinoline-3-carboxylic acid
1-ETHYL-6-FLUORO-4-OXO-7-{4-[(PYRIDIN-3-YLFORMAMIDO)METHANETHIOYL]PIPERAZIN-1-YL}QUINOLINE-3-CARBOXYLIC ACID
1-ethyl-6-fluoro-7-(4-(nicotinoylcarbamothioyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
679823-09-7 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 124.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 34.64
    ACD/LogD (pH 7.4): -1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 138 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 71.6±3.0 dyne/cm
    Molar Volume: 333.0±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-017  (Modified Grain method)
    Subcooled liquid VP: 1.03E-013 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):  10.67
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.296 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.929E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -23.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3579
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1757
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1932
 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):  1.37E-011 Pa (1.03E-013 mm Hg)
  Log Koa (Koawin est  ): 26.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+005 
       Octanol/air (Koa) model:  3.27E+013 
   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 = 329.9967 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.337 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    :  292.6
      Log Koc:  2.466 

 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: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.855E+022  hours   (1.606E+021 days)
    Half-Life from Model Lake : 4.205E+023  hours   (1.752E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.49e-012       0.774        1000       
   Water     16.8            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  0.0989          3.89e+004    0          
     Persistence Time: 3.81e+003 hr

    Click to predict properties on the Chemicalize site


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