ChemSpider 2D Image | 3-(azepan-1-ylmethyl)-2,6,8-trimethylquinolin-4-ol | C19H26N2O

3-(azepan-1-ylmethyl)-2,6,8-trimethylquinolin-4-ol

  • Molecular FormulaC19H26N2O
  • Average mass298.422 Da
  • Monoisotopic mass298.204498 Da
  • ChemSpider ID606872

More details:

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

3-(1-Azepanylmethyl)-2,6,8-trimethyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-(1-Azépanylméthyl)-2,6,8-triméthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-(1-Azepanylmethyl)-2,6,8-trimethyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-(azepan-1-ylmethyl)-2,6,8-trimethylquinolin-4-ol
4(1H)-Quinolinone, 3-[(hexahydro-1H-azepin-1-yl)methyl]-2,6,8-trimethyl- [ACD/Index Name]
3-(azaperhydroepinylmethyl)-2,6,8-trimethylquinolin-4-ol
3-(azepan-1-ylmethyl)-2,6,8-trimethyl-1H-quinolin-4-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.6±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 59.31
ACD/KOC (pH 5.5): 192.34
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2184.43
ACD/KOC (pH 7.4): 7084.00
Polar Surface Area: 32 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 279.5±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  16.92
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.05 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 :   5.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.028E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -9.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2826
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9777  (months      )
   Biowin4 (Primary Survey Model) :   2.8615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0329
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6165
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 14.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  36.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3910 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5201
      Log Koc:  3.716 

 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 = 1.956 (BCF = 90.45)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+008  hours   (7.446E+006 days)
    Half-Life from Model Lake : 1.949E+009  hours   (8.123E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       4.17e-005       1.26         1000       
   Water     7.59            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.22            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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