ChemSpider 2D Image | 3-[(Diisobutylamino)methyl]-2,5,7-trimethylquinolin-4-ol | C21H32N2O

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

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID1282001

More details:

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

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 435.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.5±28.7 °C
Index of Refraction: 1.522
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 106.00
ACD/KOC (pH 5.5): 230.61
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 5177.06
ACD/KOC (pH 7.4): 11262.92
Polar Surface Area: 32 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 331.7±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  1.746
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2033 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 :   2.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -9.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2683
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9113  (months      )
   Biowin4 (Primary Survey Model) :   2.8181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2416
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4945
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 14.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.0038 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.695 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): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.119E+004
      Log Koc:  4.049 

 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 = 2.686 (BCF = 485.4)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.695E+007  hours   (1.956E+006 days)
    Half-Life from Model Lake : 5.122E+008  hours   (2.134E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000113        0.652        1000       
   Water     4.11            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  34.5            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

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