ChemSpider 2D Image | 3-{[butyl(methyl)amino]methyl}-2,7,8-trimethylquinolin-4-ol | C18H26N2O

3-{[butyl(methyl)amino]methyl}-2,7,8-trimethylquinolin-4-ol

  • Molecular FormulaC18H26N2O
  • Average mass286.412 Da
  • Monoisotopic mass286.204498 Da
  • ChemSpider ID1277677

More details:

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

3-{[Butyl(methyl)amino]methyl}-2,7,8-trimethyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[Butyl(méthyl)amino]méthyl}-2,7,8-triméthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[Butyl(methyl)amino]methyl}-2,7,8-trimethyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-{[butyl(methyl)amino]methyl}-2,7,8-trimethylquinolin-4-ol
4(1H)-Quinolinone, 3-[(butylmethylamino)methyl]-2,7,8-trimethyl- [ACD/Index Name]
4-Quinolinol, 3-[(butylmethylamino)methyl]-2,7,8-trimethyl-
3-[(butylmethylamino)methyl]-2,7,8-trimethylquinolin-4-ol
3-[(Butyl-methyl-amino)-methyl]-2,7,8-trimethyl-quinolin-4-ol
3-[[butyl(methyl)azaniumyl]methyl]-2,7,8-trimethylquinolin-4-olate
3-{[butyl(methyl)amino]methyl}-2,7,8-trimethyl-4-quinolinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03755342 [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: 407.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.0±28.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 12.83
    ACD/KOC (pH 5.5): 44.60
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 655.34
    ACD/KOC (pH 7.4): 2277.57
    Polar Surface Area: 32 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 281.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-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):  41.82
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.287 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 :   9.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -9.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3968
   Biowin2 (Non-Linear Model)     :   0.0664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0335
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2954
 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  ): 13.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  8.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3179 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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    :  2474
      Log Koc:  3.393 

 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 = 1.665 (BCF = 46.22)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+008  hours   (4.27E+006 days)
    Half-Life from Model Lake : 1.118E+009  hours   (4.658E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       8.07e-005       0.838        1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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