ChemSpider 2D Image | Ethyl 6-fluoro-4-{[4-(1-piperidinyl)phenyl]amino}-3-quinolinecarboxylate | C23H24FN3O2

Ethyl 6-fluoro-4-{[4-(1-piperidinyl)phenyl]amino}-3-quinolinecarboxylate

  • Molecular FormulaC23H24FN3O2
  • Average mass393.454 Da
  • Monoisotopic mass393.185242 Da
  • ChemSpider ID1313573

More details:

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

3-Quinolinecarboxylic acid, 6-fluoro-4-[[4-(1-piperidinyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
6-Fluoro-4-{[4-(1-pipéridinyl)phényl]amino}-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-fluoro-4-{[4-(1-piperidinyl)phenyl]amino}-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 6-fluoro-4-{[4-(piperidin-1-yl)phenyl]amino}quinoline-3-carboxylate
Ethyl-6-fluor-4-{[4-(1-piperidinyl)phenyl]amino}-3-chinolincarboxylat [German] [ACD/IUPAC Name]
686281-95-8 [RN]
ethyl 6-fluoro-4-((4-(piperidin-1-yl)phenyl)imino)-1,4-dihydroquinoline-3-carboxylate
ethyl 6-fluoro-4-[(4-piperidylphenyl)amino]quinoline-3-carboxylate

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

ZINC01913378 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 4835.98
ACD/KOC (pH 5.5): 13192.24
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7719.47
ACD/KOC (pH 7.4): 21058.19
Polar Surface Area: 54 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 313.7±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  0.004659
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0676 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -12.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5146
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6732  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1256
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7618
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 18.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  1.98E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.8928 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.517E+005
      Log Koc:  5.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.582 (BCF = 3.819e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.279E+010  hours   (2.2E+009 days)
    Half-Life from Model Lake : 5.759E+011  hours   (2.399E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       1.44e-006       1.03         1000       
   Water     0.686           4.32e+003    1000       
   Soil      53.9            8.64e+003    1000       
   Sediment  45.4            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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