ChemSpider 2D Image | N-(4-Methoxyphenyl)-2,6-dimethyl-4-quinolinamine | C18H18N2O

N-(4-Methoxyphenyl)-2,6-dimethyl-4-quinolinamine

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID609059

More details:






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

4-Quinolinamine, N-(4-methoxyphenyl)-2,6-dimethyl- [ACD/Index Name]
N-(4-Methoxyphenyl)-2,6-dimethyl-4-chinolinamin [German] [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2,6-diméthyl-4-quinoléinamine [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2,6-dimethyl-4-quinolinamine [ACD/IUPAC Name]
(2,6-Dimethyl-quinolin-4-yl)-(4-methoxy-phenyl)-amine
332165-38-5 [RN]
AC1LF7QR
AGN-PC-0JV3ZI
CHEMBL1889414
MFCD02045006
More...

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

BAS 01238456 [DBID]
ZINC00077005 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 425.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.4±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 20.82
ACD/KOC (pH 5.5): 89.79
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 704.52
ACD/KOC (pH 7.4): 3038.32
Polar Surface Area: 34 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 239.4±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  1.87
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.566E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6225
   Biowin2 (Non-Linear Model)     :   0.6345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2413  (months      )
   Biowin4 (Primary Survey Model) :   3.2778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0706
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8503
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 14.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  25.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.8726 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.488 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.994E+004
      Log Koc:  4.601 

 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 = 2.855 (BCF = 715.5)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+008  hours   (4.209E+006 days)
    Half-Life from Model Lake : 1.102E+009  hours   (4.592E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       5.38e-005       0.783        1000       
   Water     7.4             1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.64            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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