ChemSpider 2D Image | Tafenoquine | C24H28F3N3O3

Tafenoquine

  • Molecular FormulaC24H28F3N3O3
  • Average mass463.493 Da
  • Monoisotopic mass463.208282 Da
  • ChemSpider ID103196

More details:

Featured data source
The Merck Index Online

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

1,4-Pentanediamine, N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolinyl]- [ACD/Index Name]
1,4-Pentanediamine, N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolinyl]-
106635-80-7 [RN]
262P8GS9L9
N4-{2,6-Dimethoxy-4-methyl-5-[3-(trifluormethyl)phenoxy]-8-chinolinyl}-1,4-pentandiamin [German] [ACD/IUPAC Name]
N4-{2,6-Diméthoxy-4-méthyl-5-[3-(trifluorométhyl)phénoxy]-8-quinoléinyl}-1,4-pentanediamine [French] [ACD/IUPAC Name]
N4-{2,6-Dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolinyl}-1,4-pentanediamine [ACD/IUPAC Name]
N4-{2,6-Dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine
N4-(2,6-Dimethoxy-4-methyl-5-((3-trifluoromethyl)phenoxy)-8-quinolinyl)-1,4-pentanediamine
SB-252263-AAB
More...

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

7835 [DBID]
AIDS006901 [DBID]
AIDS-006901 [DBID]
WR 238605 [DBID]
WR-238605 [DBID]
  • Miscellaneous

    • Chemical Class:

      An aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group. ChEBI CHEBI:141487

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 295.9±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 5.72
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 13.81
Polar Surface Area: 79 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 374.7±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-011  (Modified Grain method)
    Subcooled liquid VP: 6.42E-009 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):  0.04835
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.954E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3769
   Biowin2 (Non-Linear Model)     :   0.0619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3022  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0362
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0013
 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):  8.56E-007 Pa (6.42E-009 mm Hg)
  Log Koa (Koawin est  ): 19.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5 
       Octanol/air (Koa) model:  1.15E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.4089 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.64E+007
      Log Koc:  7.422 

 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 = 4.179 (BCF = 1.51e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+012  hours   (4.607E+010 days)
    Half-Life from Model Lake : 1.206E+013  hours   (5.026E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       2.3e-007        1.08         1000       
   Water     0.896           4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  42.4            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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