ChemSpider 2D Image | 6-[(2R)-2-(2,2,2-Trifluoroethyl)-1-piperidinyl]-4-(trifluoromethyl)-2(1H)-quinolinone | C17H16F6N2O

6-[(2R)-2-(2,2,2-Trifluoroethyl)-1-piperidinyl]-4-(trifluoromethyl)-2(1H)-quinolinone

  • Molecular FormulaC17H16F6N2O
  • Average mass378.312 Da
  • Monoisotopic mass378.116669 Da
  • ChemSpider ID9885325

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2(1H)-Quinolinone, 6-[(2R)-2-(2,2,2-trifluoroethyl)-1-piperidinyl]-4-(trifluoromethyl)- [ACD/Index Name]
6-[(2R)-2-(2,2,2-Trifluorethyl)-1-piperidinyl]-4-(trifluormethyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-[(2R)-2-(2,2,2-Trifluoroéthyl)-1-pipéridinyl]-4-(trifluorométhyl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-[(2R)-2-(2,2,2-Trifluoroethyl)-1-piperidinyl]-4-(trifluoromethyl)-2(1H)-quinolinone [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 440.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.4±28.7 °C
Index of Refraction: 1.491
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 483.16
ACD/KOC (pH 5.5): 2849.38
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 515.25
ACD/KOC (pH 7.4): 3038.64
Polar Surface Area: 32 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 279.4±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-006 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):  0.168
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4685
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6705  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0957
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5811
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.4159 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.015 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.551E+005
      Log Koc:  5.191 

 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 = 3.262 (BCF = 1828)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.123E+005  hours   (2.551E+004 days)
    Half-Life from Model Lake : 6.679E+006  hours   (2.783E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.00259         0.901        1000       
   Water     3.12            4.32e+003    1000       
   Soil      75.9            8.64e+003    1000       
   Sediment  21              3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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