ChemSpider 2D Image | 3-[(Dibenzylamino)methyl]-2,5,7-trimethylquinolin-4-ol | C27H28N2O

3-[(Dibenzylamino)methyl]-2,5,7-trimethylquinolin-4-ol

  • Molecular FormulaC27H28N2O
  • Average mass396.524 Da
  • Monoisotopic mass396.220154 Da
  • ChemSpider ID1282006

More details:

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

3-[(Dibenzylamino)methyl]-2,5,7-trimethyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(Dibenzylamino)méthyl]-2,5,7-triméthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(Dibenzylamino)methyl]-2,5,7-trimethyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(Dibenzylamino)methyl]-2,5,7-trimethylquinolin-4-ol
4(1H)-Quinolinone, 3-[[bis(phenylmethyl)amino]methyl]-2,5,7-trimethyl- [ACD/Index Name]
4-quinolinol, 3-[[bis(phenylmethyl)amino]methyl]-2,5,7-trimethyl-
3-[(dibenzylamino)methyl]-2,5,7-trimethyl-1H-quinolin-4-one
3-{[bisbenzylamino]methyl}-2,5,7-trimethylquinolin-4-ol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.8±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 12205.50
ACD/KOC (pH 5.5): 19131.53
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 52337.96
ACD/KOC (pH 7.4): 82037.23
Polar Surface Area: 32 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 353.3±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.71E-009 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):  0.2006
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040636 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 :   2.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.292E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -11.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.0792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8050  (months      )
   Biowin4 (Primary Survey Model) :   2.7298  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4724
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4291
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 18.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  2.81E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.5666 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.404 Min
   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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.547E+005
      Log Koc:  5.816 

 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 = 3.160 (BCF = 1447)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.334E+010  hours   (1.806E+009 days)
    Half-Life from Model Lake : 4.728E+011  hours   (1.97E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       3.4e-005        0.667        1000       
   Water     2.18            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 5.37e+003 hr

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