ChemSpider 2D Image | 8-(Dibutylamino)-1-(6-methoxy-4-quinolinyl)-1-octanol | C26H42N2O2

8-(Dibutylamino)-1-(6-methoxy-4-quinolinyl)-1-octanol

  • Molecular FormulaC26H42N2O2
  • Average mass414.624 Da
  • Monoisotopic mass414.324615 Da
  • ChemSpider ID191929

More details:

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

4-Quinolinemethanol, α-[7-(dibutylamino)heptyl]-6-methoxy- [ACD/Index Name]
8-(Dibutylamino)-1-(6-methoxy-4-chinolinyl)-1-octanol [German] [ACD/IUPAC Name]
8-(Dibutylamino)-1-(6-méthoxy-4-quinoléinyl)-1-octanol [French] [ACD/IUPAC Name]
8-(Dibutylamino)-1-(6-methoxy-4-quinolinyl)-1-octanol [ACD/IUPAC Name]

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

NSC5497 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 553.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.6±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 128.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 17.51
ACD/KOC (pH 5.5): 32.47
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 111.87
ACD/KOC (pH 7.4): 207.48
Polar Surface Area: 46 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 410.2±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-013  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  0.0377
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42129 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 :   3.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.134E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -11.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8524
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4251
   Biowin6 (MITI Non-Linear Model):   0.1896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9084
 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):  7.99E-009 Pa (5.99E-011 mm Hg)
  Log Koa (Koawin est  ): 18.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  376 
       Octanol/air (Koa) model:  1.22E+006 
   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 = 181.8479 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.924E+005
      Log Koc:  5.899 

 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 = 2.404 (BCF = 253.3)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.68E+010  hours   (1.533E+009 days)
    Half-Life from Model Lake : 4.014E+011  hours   (1.673E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.00215         1.41         1000       
   Water     1.92            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 3.83e+003 hr

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