ChemSpider 2D Image | N-Allyl-N-[(2,5,8-trimethyl-4-oxo-1,4-dihydro-3-quinolinyl)methyl]-2-propen-1-aminium | C19H25N2O

N-Allyl-N-[(2,5,8-trimethyl-4-oxo-1,4-dihydro-3-quinolinyl)methyl]-2-propen-1-aminium

  • Molecular FormulaC19H25N2O
  • Average mass297.414 Da
  • Monoisotopic mass297.196136 Da
  • ChemSpider ID1282105
  • Charge - Charge


More details:






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

3-Quinolinemethanaminium, 1,4-dihydro-2,5,8-trimethyl-4-oxo-N,N-di-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N-[(2,5,8-trimethyl-4-oxo-1,4-dihydro-3-chinolinyl)methyl]-2-propen-1-aminium [German] [ACD/IUPAC Name]
N-Allyl-N-[(2,5,8-triméthyl-4-oxo-1,4-dihydro-3-quinoléinyl)méthyl]-2-propén-1-aminium [French] [ACD/IUPAC Name]
N-Allyl-N-[(2,5,8-trimethyl-4-oxo-1,4-dihydro-3-quinolinyl)methyl]-2-propen-1-aminium [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 414.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.7±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 583.88
ACD/KOC (pH 5.5): 2037.56
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3089.71
ACD/KOC (pH 7.4): 10782.18
Polar Surface Area: 34 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  23.83
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.144 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 :   7.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -9.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2836
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   2.8644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0093
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2856
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  20.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.6123 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.318 Min
   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): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4780
      Log Koc:  3.679 

 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 = 1.833 (BCF = 68.06)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+008  hours   (5.891E+006 days)
    Half-Life from Model Lake : 1.542E+009  hours   (6.426E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       4.17e-005       0.668        1000       
   Water     7.93            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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