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Search term: MF = 'C_{26}H_{28}N_{2}O_{2}'
ChemSpider 2D Image | {2,7-Dimethyl-4-[(4-methylphenyl)amino]-3,4-dihydro-1(2H)-quinolinyl}(4-methoxyphenyl)methanone | C26H28N2O2

{2,7-Dimethyl-4-[(4-methylphenyl)amino]-3,4-dihydro-1(2H)-quinolinyl}(4-methoxyphenyl)methanone

  • Molecular FormulaC26H28N2O2
  • Average mass400.513 Da
  • Monoisotopic mass400.215088 Da
  • ChemSpider ID2148527

More details:

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

{2,7-Dimethyl-4-[(4-methylphenyl)amino]-3,4-dihydro-1(2H)-chinolinyl}(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
{2,7-Diméthyl-4-[(4-méthylphényl)amino]-3,4-dihydro-1(2H)-quinoléinyl}(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
{2,7-Dimethyl-4-[(4-methylphenyl)amino]-3,4-dihydro-1(2H)-quinolinyl}(4-methoxyphenyl)methanone [ACD/IUPAC Name]
{2,7-dimethyl-4-[(4-methylphenyl)amino]-3,4-dihydroquinolin-1(2H)-yl}(4-methoxyphenyl)methanone
Methanone, [3,4-dihydro-2,7-dimethyl-4-[(4-methylphenyl)amino]-1(2H)-quinolinyl](4-methoxyphenyl)- [ACD/Index Name]
(2,7-Dimethyl-4-p-tolylamino-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxy-phenyl)-methanone
[2,7-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
1-(4-methoxybenzoyl)-2,7-dimethyl-N-(4-methylphenyl)-1,2,3,4-tetrahydro-4-quinolinamine
1-(4-methoxybenzoyl)-2,7-dimethyl-N-(4-methylphenyl)-1,2,3,4-tetrahydroquinolin-4-amine
2,7-dimethyl-4-[(4-methylphenyl)amino](1,2,3,4-tetrahydroquinolyl) 4-methoxyphenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0036670.P001 [DBID]
CBMicro_036589 [DBID]
CDS1_004845 [DBID]
ChemDiv1_002904 [DBID]
DivK1c_005885 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.4±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 121.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8756.45
    ACD/KOC (pH 5.5): 22992.85
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8891.68
    ACD/KOC (pH 7.4): 23347.93
    Polar Surface Area: 42 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 345.8±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-011  (Modified Grain method)
    Subcooled liquid VP: 3.39E-009 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):  0.06564
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -11.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7745
   Biowin2 (Non-Linear Model)     :   0.8188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9171  (months      )
   Biowin4 (Primary Survey Model) :   3.3070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1187
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8315
 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):  4.52E-007 Pa (3.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64 
       Octanol/air (Koa) model:  1.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.5592 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.765E+005
      Log Koc:  5.442 

 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 = 3.507 (BCF = 3212)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+010  hours   (5.561E+008 days)
    Half-Life from Model Lake : 1.456E+011  hours   (6.066E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.000112        1.76         1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 4.21e+003 hr

    Click to predict properties on the Chemicalize site


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