ChemSpider 2D Image | N,N-Dimethyl-4-(2-quinolinyl)aniline | C17H16N2

N,N-Dimethyl-4-(2-quinolinyl)aniline

  • Molecular FormulaC17H16N2
  • Average mass248.322 Da
  • Monoisotopic mass248.131348 Da
  • ChemSpider ID109436

More details:

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

16032-41-0 [RN]
4-(2-Chinolinyl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
Benzenamine, N,N-dimethyl-4-(2-quinolinyl)- [ACD/Index Name]
N,N-Diméthyl-4-(2-quinoléinyl)aniline [French] [ACD/IUPAC Name]
N,N-Dimethyl-4-(2-quinolinyl)aniline [ACD/IUPAC Name]
N,N-Dimethyl-4-(2-quinolinyl)benzenamine
N,N-dimethyl-4-(quinolin-2-yl)aniline
2-(4-Dimethylaminophenyl)quinoline
2-(p-Dimethylaminophenyl)quinoline
5-22-11-00131 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS020629 [DBID]
AIDS-020629 [DBID]
BRN 0187105 [DBID]
ZINC00247424 [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: 419.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.4±25.4 °C
    Index of Refraction: 1.659
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 224.66
    ACD/KOC (pH 5.5): 1266.05
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 592.78
    ACD/KOC (pH 7.4): 3340.56
    Polar Surface Area: 16 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 220.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  7.857
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -7.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4241
   Biowin2 (Non-Linear Model)     :   0.0606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0285
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3522
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.0859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.6816 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.233E+004
      Log Koc:  4.510 

 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 = 2.445 (BCF = 278.5)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+006  hours   (4.577E+004 days)
    Half-Life from Model Lake : 1.198E+007  hours   (4.993E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00579         1.15         1000       
   Water     11.5            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.28            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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