ChemSpider 2D Image | 2,6,8-trimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]quinolin-4-ol | C23H32N2O

2,6,8-trimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]quinolin-4-ol

  • Molecular FormulaC23H32N2O
  • Average mass352.513 Da
  • Monoisotopic mass352.251465 Da
  • ChemSpider ID2070243

More details:

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

2,6,8-Trimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2,6,8-Triméthyl-3-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)méthyl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2,6,8-Trimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4(1H)-quinolinone [ACD/IUPAC Name]
2,6,8-trimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]quinolin-4-ol
4(1H)-Quinolinone, 2,6,8-trimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]- [ACD/Index Name]
4-quinolinol, 2,6,8-trimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-
2,6,8-trimethyl-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)quinolin-4-ol
2,6,8-trimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4-quinolinol
2,6,8-trimethyl-3-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-1H-quinolin-4-one
442151-63-5 [RN]

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

EU-0011012 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 129.58
ACD/KOC (pH 5.5): 217.32
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 6489.35
ACD/KOC (pH 7.4): 10883.82
Polar Surface Area: 32 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 331.4±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-009  (Modified Grain method)
    Subcooled liquid VP: 3.34E-007 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):  0.7414
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.259 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 :   7.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -9.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1110
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4766  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0844
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2442
 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):  4.45E-005 Pa (3.34E-007 mm Hg)
  Log Koa (Koawin est  ): 15.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9101 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 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): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6619
      Log Koc:  3.821 

 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 = 2.891 (BCF = 778.7)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+008  hours   (5.91E+006 days)
    Half-Life from Model Lake : 1.547E+009  hours   (6.447E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       3.83e-005       1.77         1000       
   Water     1.52            4.32e+003    1000       
   Soil      64.9            8.64e+003    1000       
   Sediment  33.5            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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