ChemSpider 2D Image | 3-[(diethylamino)methyl]-6-methoxy-2-methylquinolin-4-ol | C16H22N2O2

3-[(diethylamino)methyl]-6-methoxy-2-methylquinolin-4-ol

  • Molecular FormulaC16H22N2O2
  • Average mass274.358 Da
  • Monoisotopic mass274.168121 Da
  • ChemSpider ID528847

More details:

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

3-[(Diethylamino)methyl]-6-methoxy-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(Diéthylamino)méthyl]-6-méthoxy-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(Diethylamino)methyl]-6-methoxy-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(diethylamino)methyl]-6-methoxy-2-methylquinolin-4-ol
4(1H)-Quinolinone, 3-[(diethylamino)methyl]-6-methoxy-2-methyl- [ACD/Index Name]
3-(diethylaminomethyl)-6-methoxy-2-methyl-1H-quinolin-4-one
3-Diethylaminoethyl-4-hydroxy-6-methoxyquinoline
3-Diethylaminomethyl-6-methoxy-2-methyl-quinolin-4-ol

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

BAS 03309360 [DBID]
EU-0044250 [DBID]
MLS000076332 [DBID]
SMR000012187 [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: 396.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.3±27.9 °C
Index of Refraction: 1.535
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 25.73
Polar Surface Area: 42 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 256.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  945.4
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  929.6 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 :   3.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3167
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1225  (months      )
   Biowin4 (Primary Survey Model) :   3.1104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1409
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2571
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 13.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  7.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.0960 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 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): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.9
      Log Koc:  2.563 

 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 = 0.506 (BCF = 3.207)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+009  hours   (1.141E+008 days)
    Half-Life from Model Lake : 2.989E+010  hours   (1.245E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.11e-006       1.17         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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