ChemSpider 2D Image | 1-Methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethoxy)-2(1H)-quinolinone | C23H22F3N3O3

1-Methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethoxy)-2(1H)-quinolinone

  • Molecular FormulaC23H22F3N3O3
  • Average mass445.434 Da
  • Monoisotopic mass445.161316 Da
  • ChemSpider ID2491803

More details:

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

1-Methyl-4-(2-oxo-2-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}ethoxy)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Méthyl-4-(2-oxo-2-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}éthoxy)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethoxy)-2(1H)-quinolinone [ACD/IUPAC Name]
1-methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethoxy)quinolin-2(1H)-one
2(1H)-Quinolinone, 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethoxy]- [ACD/Index Name]
1-METHYL-4-(2-OXO-2-{4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZIN-1-YL}ETHOXY)QUINOLIN-2-ONE

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

MLS000089520 [DBID]
SMR000027868 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.46
ACD/KOC (pH 5.5): 1048.49
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.48
ACD/KOC (pH 7.4): 1048.65
Polar Surface Area: 53 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 318.6±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-012  (Modified Grain method)
    Subcooled liquid VP: 9.41E-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):  17.74
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -11.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1173
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3299  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0024
 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):  1.25E-007 Pa (9.41E-010 mm Hg)
  Log Koa (Koawin est  ): 13.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.9 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0099 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  2.754E+004
      Log Koc:  4.440 

 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 = 1.061 (BCF = 11.51)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+010  hours   (8.413E+008 days)
    Half-Life from Model Lake : 2.203E+011  hours   (9.178E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000317        1.24         1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 3.88e+003 hr

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