ChemSpider 2D Image | N-Cyclopentyl-1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide | C22H29FN4O2

N-Cyclopentyl-1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide

  • Molecular FormulaC22H29FN4O2
  • Average mass400.490 Da
  • Monoisotopic mass400.227448 Da
  • ChemSpider ID1459268

More details:

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

3-Quinolinecarboxamide, N-cyclopentyl-1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo- [ACD/Index Name]
N-Cyclopentyl-1-ethyl-6-fluor-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-1-éthyl-6-fluoro-7-(4-méthyl-1-pipérazinyl)-4-oxo-1,4-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Cyclopentyl-1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]
N-cyclopentyl-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
371937-74-5 [RN]
N-cyclopentyl-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 623.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.6±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 110.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): -0.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.13
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.56
    ACD/KOC (pH 7.4): 40.08
    Polar Surface Area: 56 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 56.7±5.0 dyne/cm
    Molar Volume: 313.2±5.0 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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-012  (Modified Grain method)
    Subcooled liquid VP: 8.7E-010 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):  2.685
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6121.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -17.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6519
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0661  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6026  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2290
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6664
 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):  1.16E-007 Pa (8.7E-010 mm Hg)
  Log Koa (Koawin est  ): 20.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.9 
       Octanol/air (Koa) model:  1.95E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.0605 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.514 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3358
      Log Koc:  3.526 

 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 = 1.214 (BCF = 16.36)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+016  hours   (4.173E+014 days)
    Half-Life from Model Lake : 1.092E+017  hours   (4.552E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       3.39e-010       0.747        1000       
   Water     4.64            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.631           3.89e+004    0          
     Persistence Time: 7.69e+003 hr

    Click to predict properties on the Chemicalize site


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