ChemSpider 2D Image | 2-{[2-(1-Piperidinyl)-8-quinolinyl]oxy}-N-[4-(trifluoromethoxy)phenyl]acetamide | C23H22F3N3O3

2-{[2-(1-Piperidinyl)-8-quinolinyl]oxy}-N-[4-(trifluoromethoxy)phenyl]acetamide

  • Molecular FormulaC23H22F3N3O3
  • Average mass445.434 Da
  • Monoisotopic mass445.161316 Da
  • ChemSpider ID21084876

More details:

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

2-{[2-(1-Piperidinyl)-8-chinolinyl]oxy}-N-[4-(trifluormethoxy)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{[2-(1-Pipéridinyl)-8-quinoléinyl]oxy}-N-[4-(trifluorométhoxy)phényl]acétamide [French] [ACD/IUPAC Name]
2-{[2-(1-Piperidinyl)-8-quinolinyl]oxy}-N-[4-(trifluoromethoxy)phenyl]acetamide [ACD/IUPAC Name]
Acetamide, 2-[[2-(1-piperidinyl)-8-quinolinyl]oxy]-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
2-((2-(piperidin-1-yl)quinolin-8-yl)oxy)-N-(4-(trifluoromethoxy)phenyl)acetamide
2-[(2-piperidin-1-ylquinolin-8-yl)oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
2-{[2-(piperidin-1-yl)quinolin-8-yl]oxy}-N-[4-(trifluoromethoxy)phenyl]acetamide
921884-09-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.1±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3236.05
ACD/KOC (pH 5.5): 10930.38
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3660.67
ACD/KOC (pH 7.4): 12364.62
Polar Surface Area: 64 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 330.9±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-012  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.007992
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.900E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -14.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2838
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2766  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0933
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8836
 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):  4.65E-008 Pa (3.49E-010 mm Hg)
  Log Koa (Koawin est  ): 20.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.5 
       Octanol/air (Koa) model:  5.26E+007 
   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 = 241.1294 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.717E+005
      Log Koc:  5.674 

 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 = 4.078 (BCF = 1.197e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.679E+012  hours   (2.783E+011 days)
    Half-Life from Model Lake : 7.287E+013  hours   (3.036E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       7.85e-007       1.06         1000       
   Water     0.991           4.32e+003    1000       
   Soil      58              8.64e+003    1000       
   Sediment  41              3.89e+004    0          
     Persistence Time: 1.36e+004 hr

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