ChemSpider 2D Image | 2,2,4-Trimethyl-6-(1-naphthylmethoxy)-1,2,3,4-tetrahydroquinoline | C23H25NO

2,2,4-Trimethyl-6-(1-naphthylmethoxy)-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID3788541

More details:

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

2,2,4-Trimethyl-6-(1-naphthylmethoxy)-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-6-(1-naphthylmethoxy)-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
2,2,4-Triméthyl-6-(1-naphtylméthoxy)-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
Quinoline, 1,2,3,4-tetrahydro-2,2,4-trimethyl-6-(1-naphthalenylmethoxy)- [ACD/Index Name]
Quinoline, 2,2,4-trimethyl-6-(naphthalen-1-ylmethoxy)-1,2,3,4-tetrahydro-
1-naphthylmethyl (2,2,4-trimethyl-1,2,3,4-tetrahydro-6-quinolinyl) ether
2,2,4-trimethyl-6-(naphthalen-1-ylmethoxy)-1,2,3,4-tetrahydroquinoline
2,2,4-Trimethyl-6-(naphthalen-1-ylmethoxy)-1,2,3,4-tetrahydro-quinoline
2,2,4-trimethyl-6-(naphthalen-1-ylmethoxy)-3,4-dihydro-1H-quinoline
2,2,4-trimethyl-6-(naphthylmethoxy)-1,2,3,4-tetrahydroquinoline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 482.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 206.0±17.9 °C
Index of Refraction: 1.592
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 7759.97
ACD/KOC (pH 5.5): 15625.39
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22096.10
ACD/KOC (pH 7.4): 44492.50
Polar Surface Area: 21 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 309.5±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-009  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  3.081
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.838E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -5.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2123
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1178
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7933
 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):  5.13E-005 Pa (3.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.679 
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.8138 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.828 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.187500 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.302 Hrs
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.919E+005
      Log Koc:  5.283 

 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 = 3.288 (BCF = 1939)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.921E+004  hours   (1217 days)
    Half-Life from Model Lake : 3.188E+005  hours   (1.328E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0186          0.64         1000       
   Water     9.97            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  33.5            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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