ChemSpider 2D Image | 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]quinolin-4-ol | C24H34N2O2

2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]quinolin-4-ol

  • Molecular FormulaC24H34N2O2
  • Average mass382.539 Da
  • Monoisotopic mass382.262024 Da
  • ChemSpider ID3356637

More details:

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

2-Methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Méthyl-6-propoxy-3-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)méthyl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4(1H)-quinolinone [ACD/IUPAC Name]
2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]quinolin-4-ol
4(1H)-Quinolinone, 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]- [ACD/Index Name]
4-quinolinol, 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-
2-methyl-6-propoxy-3-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-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: 489.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.9±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 157.77
ACD/KOC (pH 5.5): 250.51
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 7908.05
ACD/KOC (pH 7.4): 12556.55
Polar Surface Area: 42 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 355.9±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 8.55E-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):  0.5174
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60928 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 :   6.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -10.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1027
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4592  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6474  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4457
 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):  1.14E-005 Pa (8.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  4.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5428 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 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): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5985
      Log Koc:  3.777 

 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 = 2.867 (BCF = 736.4)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+009  hours   (7.197E+007 days)
    Half-Life from Model Lake : 1.884E+010  hours   (7.851E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       1.13e-005       1.43         1000       
   Water     1.58            4.32e+003    1000       
   Soil      65.8            8.64e+003    1000       
   Sediment  32.6            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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