ChemSpider 2D Image | (1R)-1-[2,8-Bis(trifluoromethyl)-4-quinolinyl]-3-[(2-methyl-2-propanyl)amino]-1-propanol | C18H20F6N2O

(1R)-1-[2,8-Bis(trifluoromethyl)-4-quinolinyl]-3-[(2-methyl-2-propanyl)amino]-1-propanol

  • Molecular FormulaC18H20F6N2O
  • Average mass394.355 Da
  • Monoisotopic mass394.147980 Da
  • ChemSpider ID2497289

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-[2,8-Bis(trifluormethyl)-4-chinolinyl]-3-[(2-methyl-2-propanyl)amino]-1-propanol [German] [ACD/IUPAC Name]
(1R)-1-[2,8-Bis(trifluorométhyl)-4-quinoléinyl]-3-[(2-méthyl-2-propanyl)amino]-1-propanol [French] [ACD/IUPAC Name]
(1R)-1-[2,8-Bis(trifluoromethyl)-4-quinolinyl]-3-[(2-methyl-2-propanyl)amino]-1-propanol [ACD/IUPAC Name]
4-Quinolinemethanol, α-[2-[(1,1-dimethylethyl)amino]ethyl]-2,8-bis(trifluoromethyl)-, (αR)- [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: 427.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 212.5±28.7 °C
Index of Refraction: 1.499
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.03
Polar Surface Area: 45 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 306.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.83E-007 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):  5.713
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -10.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2740  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7493  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0284
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 14.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  80.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6868 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.199E+005
      Log Koc:  5.342 

 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 = 2.051 (BCF = 112.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.962E+008  hours   (2.484E+007 days)
    Half-Life from Model Lake : 6.505E+009  hours   (2.71E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       1.4e-005        11.8         1000       
   Water     3.66            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.58            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

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