ChemSpider 2D Image | 7-{(R)-[4-(2-Hydroxyethyl)-1-piperazinyl][4-(trifluoromethyl)phenyl]methyl}-8-quinolinol | C23H24F3N3O2

7-{(R)-[4-(2-Hydroxyethyl)-1-piperazinyl][4-(trifluoromethyl)phenyl]methyl}-8-quinolinol

  • Molecular FormulaC23H24F3N3O2
  • Average mass431.451 Da
  • Monoisotopic mass431.182068 Da
  • ChemSpider ID1001231

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

7-{(R)-[4-(2-Hydroxyethyl)-1-piperazinyl][4-(trifluormethyl)phenyl]methyl}-8-chinolinol [German] [ACD/IUPAC Name]
7-{(R)-[4-(2-Hydroxyéthyl)-1-pipérazinyl][4-(trifluorométhyl)phényl]méthyl}-8-quinoléinol [French] [ACD/IUPAC Name]
7-{(R)-[4-(2-Hydroxyethyl)-1-piperazinyl][4-(trifluoromethyl)phenyl]methyl}-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 7-[(R)-[4-(2-hydroxyethyl)-1-piperazinyl][4-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 297.0±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.81
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 4.57
ACD/KOC (pH 7.4): 41.76
Polar Surface Area: 60 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 325.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  433.3
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.813E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -19.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1143
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4395  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5440  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3540
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 22.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  6.46E+009 
   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 = 143.9267 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.866E+006
      Log Koc:  6.271 

 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 = 0.671 (BCF = 4.684)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.134E+018  hours   (1.306E+017 days)
    Half-Life from Model Lake : 3.419E+019  hours   (1.425E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       1.14e-010       1.78         1000       
   Water     10.5            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  0.121           3.89e+004    0          
     Persistence Time: 5.17e+003 hr

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