ChemSpider 2D Image | N-[2-(Dimethylamino)-4-quinolinyl]hexanamide | C17H23N3O

N-[2-(Dimethylamino)-4-quinolinyl]hexanamide

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID2109536

More details:

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

Hexanamide, N-[2-(dimethylamino)-4-quinolinyl]- [ACD/Index Name]
N-[2-(Dimethylamino)-4-chinolinyl]hexanamid [German] [ACD/IUPAC Name]
N-[2-(Diméthylamino)-4-quinoléinyl]hexanamide [French] [ACD/IUPAC Name]
N-[2-(Dimethylamino)-4-quinolinyl]hexanamide [ACD/IUPAC Name]
N-[2-(Dimethylamino)quinolin-4-yl]hexanamide
304877-72-3 [RN]

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

MLS000105577 [DBID]
SMR000102458 [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: 505.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.6±27.3 °C
    Index of Refraction: 1.621
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 42.62
    ACD/KOC (pH 5.5): 172.37
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1176.33
    ACD/KOC (pH 7.4): 4757.42
    Polar Surface Area: 45 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 253.9±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-007 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):  1.78
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.869E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -11.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7250
   Biowin2 (Non-Linear Model)     :   0.7804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1449
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7363
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 16.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  6.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6008 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.736E+004
      Log Koc:  4.941 

 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 = 2.838 (BCF = 687.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+010  hours   (1.059E+009 days)
    Half-Life from Model Lake : 2.774E+011  hours   (1.156E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       1.57e-006       1.22         1000       
   Water     9.75            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.98            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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