ChemSpider 2D Image | 3-[(Diallylamino)methyl]-2,8-dimethylquinolin-4-ol | C18H22N2O

3-[(Diallylamino)methyl]-2,8-dimethylquinolin-4-ol

  • Molecular FormulaC18H22N2O
  • Average mass282.380 Da
  • Monoisotopic mass282.173218 Da
  • ChemSpider ID466199

More details:

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

3-[(Diallylamino)methyl]-2,8-dimethyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(Diallylamino)méthyl]-2,8-diméthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(Diallylamino)methyl]-2,8-dimethyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(Diallylamino)methyl]-2,8-dimethylquinolin-4-ol
4(1H)-Quinolinone, 3-[(di-2-propen-1-ylamino)methyl]-2,8-dimethyl- [ACD/Index Name]
4-Quinolinol, 3-[(di-2-propen-1-ylamino)methyl]-2,8-dimethyl-
3-[(diallylamino)methyl]-2,8-dimethyl-4-quinolinol
3-[(diprop-2-en-1-ylamino)methyl]-2,8-dimethylquinolin-4(1H)-one
3-[(diprop-2-enylamino)methyl]-2,8-dimethylquinolin-4-ol
3-[[bis(prop-2-enyl)amino]methyl]-2,8-dimethyl-1H-quinolin-4-one
More...

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

BAS 02946308 [DBID]
EU-0008914 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 396.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.8±27.9 °C
Index of Refraction: 1.551
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 302.82
ACD/KOC (pH 5.5): 1253.97
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1685.84
ACD/KOC (pH 7.4): 6981.02
Polar Surface Area: 32 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 271.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-007  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  84.25
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.755 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 :   6.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2356
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0880  (months      )
   Biowin4 (Primary Survey Model) :   2.9532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0008
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0093
 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):  0.000873 Pa (6.55E-006 mm Hg)
  Log Koa (Koawin est  ): 13.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  6.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7000 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.793750 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.808 Hrs
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2891
      Log Koc:  3.461 

 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 = 1.411 (BCF = 25.79)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+008  hours   (6.346E+006 days)
    Half-Life from Model Lake : 1.661E+009  hours   (6.923E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       3.51e-005       0.836        1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement