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

1-[(2S,4S)-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 ID1421111

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(2S,4S)-4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl]-3-cyclohexyl-1-propanon [German] [ACD/IUPAC Name]
1-[(2S,4S)-4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl]-3-cyclohexyl-1-propanone [French] [ACD/IUPAC Name]
1-[(2S,4S)-4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl]-3-cyclohexyl-1-propanone [ACD/IUPAC Name]
1-Propanone, 3-cyclohexyl-1-[(2S,4S)-3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]- [ACD/Index Name]

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

ZINC02185913 [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: 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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