ChemSpider 2D Image | 7-[(Dimethylamino)methyl]-2,2,4-trimethyl-1,2,3,4-tetrahydro-6-quinolinol | C15H24N2O

7-[(Dimethylamino)methyl]-2,2,4-trimethyl-1,2,3,4-tetrahydro-6-quinolinol

  • Molecular FormulaC15H24N2O
  • Average mass248.364 Da
  • Monoisotopic mass248.188858 Da
  • ChemSpider ID17586509

More details:






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

6-Quinolinol, 7-[(dimethylamino)methyl]-1,2,3,4-tetrahydro-2,2,4-trimethyl- [ACD/Index Name]
7-[(Dimethylamino)methyl]-2,2,4-trimethyl-1,2,3,4-tetrahydro-6-chinolinol [German] [ACD/IUPAC Name]
7-[(Diméthylamino)méthyl]-2,2,4-triméthyl-1,2,3,4-tétrahydro-6-quinoléinol [French] [ACD/IUPAC Name]
7-[(Dimethylamino)methyl]-2,2,4-trimethyl-1,2,3,4-tetrahydro-6-quinolinol [ACD/IUPAC Name]
7-[(Dimethylamino)methyl]-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol
[941266-16-6]
7-((dimethylamino)methyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol
7-(dimethylaminomethyl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-ol
7-[(dimethylammonio)methyl]-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-olate
7-[(dimethylazaniumyl)methyl]-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-olate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 344.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 162.2±27.9 °C
Index of Refraction: 1.527
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 57.39
Polar Surface Area: 36 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 245.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  608.3
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9476.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.362E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5527
   Biowin2 (Non-Linear Model)     :   0.0965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8624
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 380.1919 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.256 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  467.8
      Log Koc:  2.670 

 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 = 0.742 (BCF = 5.516)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.166E+007  hours   (3.402E+006 days)
    Half-Life from Model Lake : 8.908E+008  hours   (3.712E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000205        0.583        1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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