ChemSpider 2D Image | 3-{[Butyl(ethyl)amino]methyl}-2,6-dimethylquinolin-4-ol | C18H26N2O

3-{[Butyl(ethyl)amino]methyl}-2,6-dimethylquinolin-4-ol

  • Molecular FormulaC18H26N2O
  • Average mass286.412 Da
  • Monoisotopic mass286.204498 Da
  • ChemSpider ID1272231

More details:

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

3-{[Butyl(ethyl)amino]methyl}-2,6-dimethyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[Butyl(éthyl)amino]méthyl}-2,6-diméthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[Butyl(ethyl)amino]methyl}-2,6-dimethyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-{[Butyl(ethyl)amino]methyl}-2,6-dimethylquinolin-4-ol
4(1H)-Quinolinone, 3-[(butylethylamino)methyl]-2,6-dimethyl- [ACD/Index Name]
4-quinolinol, 3-[(butylethylamino)methyl]-2,6-dimethyl-
3-[(butylethylamino)methyl]-2,6-dimethylquinolin-4-ol
3-[[butyl(ethyl)amino]methyl]-2,6-dimethyl-1H-quinolin-4-one
3-{[butyl(ethyl)amino]methyl}-2,6-dimethyl-4-quinolinol

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

BIM-0001611.P001 [DBID]
CBMicro_001801 [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: 402.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±28.7 °C
Index of Refraction: 1.532
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 11.79
ACD/KOC (pH 5.5): 40.36
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 598.43
ACD/KOC (pH 7.4): 2048.78
Polar Surface Area: 32 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 281.7±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-007  (Modified Grain method)
    Subcooled liquid VP: 5.94E-006 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):  46.71
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.875 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3421
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0497
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9930
 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):  0.000792 Pa (5.94E-006 mm Hg)
  Log Koa (Koawin est  ): 13.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  6.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9943 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2832
      Log Koc:  3.452 

 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 = 1.622 (BCF = 41.84)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.542E+007  hours   (3.559E+006 days)
    Half-Life from Model Lake : 9.319E+008  hours   (3.883E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       9.71e-005       1.08         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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