ChemSpider 2D Image | 1-{[6-(Benzyloxy)-2-methyl-4-oxo-1,4-dihydro-3-quinolinyl]methyl}pyrrolidinium | C22H25N2O2

1-{[6-(Benzyloxy)-2-methyl-4-oxo-1,4-dihydro-3-quinolinyl]methyl}pyrrolidinium

  • Molecular FormulaC22H25N2O2
  • Average mass349.446 Da
  • Monoisotopic mass349.191040 Da
  • ChemSpider ID3648578
  • Charge - Charge


More details:






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

1-{[6-(Benzyloxy)-2-methyl-4-oxo-1,4-dihydro-3-chinolinyl]methyl}pyrrolidinium [German] [ACD/IUPAC Name]
1-{[6-(Benzyloxy)-2-méthyl-4-oxo-1,4-dihydro-3-quinoléinyl]méthyl}pyrrolidinium [French] [ACD/IUPAC Name]
1-{[6-(Benzyloxy)-2-methyl-4-oxo-1,4-dihydro-3-quinolinyl]methyl}pyrrolidinium [ACD/IUPAC Name]
Pyrrolidinium, 1-[[1,4-dihydro-2-methyl-4-oxo-6-(phenylmethoxy)-3-quinolinyl]methyl]- [ACD/Index Name]

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

ZINC03970573 [DBID]

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

Density:
Boiling Point: 510.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 23.50
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 301.80
ACD/KOC (pH 7.4): 1110.53
Polar Surface Area: 43 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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-010  (Modified Grain method)
    Subcooled liquid VP: 5.28E-008 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):  15.05
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.723 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 :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.880E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4095
   Biowin2 (Non-Linear Model)     :   0.0776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9808  (months      )
   Biowin4 (Primary Survey Model) :   3.0084  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1153
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8167
 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):  7.04E-006 Pa (5.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  8.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.5861 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 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): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.635E+004
      Log Koc:  4.213 

 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 = 1.735 (BCF = 54.27)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.674E+010  hours   (3.614E+009 days)
    Half-Life from Model Lake : 9.462E+011  hours   (3.943E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.38e-006       1.13         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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