ChemSpider 2D Image | 1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-3-cyclohexyl-1-propanone | C25H32N2O

1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-3-cyclohexyl-1-propanone

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID2943456

More details:






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

1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl)-3-cyclohexyl-1-propanon [German] [ACD/IUPAC Name]
1-(4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)-3-cyclohexyl-1-propanone [French] [ACD/IUPAC Name]
1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-3-cyclohexyl-1-propanone [ACD/IUPAC Name]
1-(4-Anilino-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-3-cyclohexylpropan-1-one
1-Propanone, 3-cyclohexyl-1-[3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]- [ACD/Index Name]
1-(3-cyclohexylpropanoyl)-2-methyl-N-phenyl-1,2,3,4-tetrahydro-4-quinolinamine
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-cyclohexylpropan-1-one
309276-11-7 [RN]
3-Cyclohexyl-1-(2-methyl-4-phenylamino-3,4-dihydro-2H-quinolin-1-yl)-propan-1-one
3-cyclohexyl-1-[2-methyl-4-(phenylamino)(1,2,3,4-tetrahydroquinolyl)]propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2119/0088933 [DBID]
AG-205/12755105 [DBID]
ChemDiv1_011735 [DBID]
EU-0052302 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 578.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.48
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 14927.02
    ACD/KOC (pH 5.5): 33684.83
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15153.58
    ACD/KOC (pH 7.4): 34196.10
    Polar Surface Area: 32 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 342.5±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) =  5.94
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  502.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  213.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
        Subcooled liquid VP: 2.35E-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):  0.03617
           log Kow used: 5.94 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.026017 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.97E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.137E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.94  (KowWin est)
      Log Kaw used:  -9.094  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.034
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6728
       Biowin2 (Non-Linear Model)     :   0.5610
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1999  (months      )
       Biowin4 (Primary Survey Model) :   3.4064  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1324
       Biowin6 (MITI Non-Linear Model):   0.0050
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2860
     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):  3.13E-006 Pa (2.35E-008 mm Hg)
      Log Koa (Koawin est  ): 15.034
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.957 
           Octanol/air (Koa) model:  265 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.972 
           Mackay model           :  0.987 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 107.1724 E-12 cm3/molecule-sec
          Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.198 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.208E+006
          Log Koc:  6.082 
    
     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 = 3.873 (BCF = 7470)
           log Kow used: 5.94 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.767E+007  hours   (2.403E+006 days)
        Half-Life from Model Lake : 6.291E+008  hours   (2.621E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.88  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.11  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       0.00257         2.4          1000       
       Water     2.6             1.44e+003    1000       
       Soil      50.2            2.88e+003    1000       
       Sediment  47.2            1.3e+004     0          
         Persistence Time: 4.96e+003 hr
    
    
    
    
                        

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