ChemSpider 2D Image | 3-[(diethylamino)methyl]-2-methylquinolin-4-ol | C15H20N2O

3-[(diethylamino)methyl]-2-methylquinolin-4-ol

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID289771

More details:

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

10299-17-9 [RN]
3-((Diethylamino)methyl)-2-methylquinolin-4(1H)-one
3-[(Diethylamino)methyl]-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(Diéthylamino)méthyl]-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(Diethylamino)methyl]-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(diethylamino)methyl]-2-methylquinolin-4(1H)-one
3-[(diethylamino)methyl]-2-methylquinolin-4-ol
4(1H)-Quinolinone, 3-[(diethylamino)methyl]-2-methyl- [ACD/Index Name]
4-quinolinol, 3-[(diethylamino)methyl]-2-methyl-
3-(diethylaminomethyl)-2-methyl-1H-quinolin-4-one
More...

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

BAS 02168742 [DBID]
EU-0073791 [DBID]
NSC301425 [DBID]
TimTec1_008140 [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: 349.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.2±27.9 °C
Index of Refraction: 1.542
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.73
ACD/KOC (pH 7.4): 22.39
Polar Surface Area: 32 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 232.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-006  (Modified Grain method)
    Subcooled liquid VP: 4.12E-005 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):  1633
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1759.3 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 :   5.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.985E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1990
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2470  (months      )
   Biowin4 (Primary Survey Model) :   3.0766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0428
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4509
 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):  0.00549 Pa (4.12E-005 mm Hg)
  Log Koa (Koawin est  ): 12.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000546 
       Octanol/air (Koa) model:  0.382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5158 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 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): 0.0306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  514
      Log Koc:  2.711 

 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 = 0.444 (BCF = 2.779)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+008  hours   (6.377E+006 days)
    Half-Life from Model Lake :  1.67E+009  hours   (6.956E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       3.43e-005       1.15         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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