ChemSpider 2D Image | N~4~-(6-Methoxy-4-methyl-5-{[3-(trifluoromethyl)benzyl]oxy}-8-quinolinyl)-1,4-pentanediamine | C24H28F3N3O2

N4-(6-Methoxy-4-methyl-5-{[3-(trifluoromethyl)benzyl]oxy}-8-quinolinyl)-1,4-pentanediamine

  • Molecular FormulaC24H28F3N3O2
  • Average mass447.493 Da
  • Monoisotopic mass447.213348 Da
  • ChemSpider ID413657

More details:

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

1,4-Pentanediamine, N4-[6-methoxy-4-methyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-8-quinolinyl]- [ACD/Index Name]
N4-(6-Methoxy-4-methyl-5-{[3-(trifluormethyl)benzyl]oxy}-8-chinolinyl)-1,4-pentandiamin [German] [ACD/IUPAC Name]
N4-(6-Méthoxy-4-méthyl-5-{[3-(trifluorométhyl)benzyl]oxy}-8-quinoléinyl)-1,4-pentanediamine [French] [ACD/IUPAC Name]
N4-(6-Methoxy-4-methyl-5-{[3-(trifluoromethyl)benzyl]oxy}-8-quinolinyl)-1,4-pentanediamine [ACD/IUPAC Name]
(4-Amino-1-methylbutyl)(6-methoxy-4-methyl-5-{[3-(trifluoromethyl)phenyl]methoxy}(8-quinolyl))amine
WR249420
WR-251855

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

AIDS070738 [DBID]
AIDS-070738 [DBID]
WR-249420 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.0±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 121.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 10.09
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 7.91
ACD/KOC (pH 7.4): 25.83
Polar Surface Area: 69 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 364.8±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-008 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):  0.157
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.200E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -13.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2527
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3957  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1593
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2026
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 19.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  9.42E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.2653 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+007
      Log Koc:  7.192 

 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 = 3.809 (BCF = 6442)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.681E+012  hours   (1.117E+011 days)
    Half-Life from Model Lake : 2.925E+013  hours   (1.219E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       4.98e-008       1.06         1000       
   Water     1.37            4.32e+003    1000       
   Soil      63              8.64e+003    1000       
   Sediment  35.6            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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