ChemSpider 2D Image | [(4S)-4-(4-Methoxyphenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl](phenyl)methanone | C26H27NO2

[(4S)-4-(4-Methoxyphenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl](phenyl)methanone

  • Molecular FormulaC26H27NO2
  • Average mass385.498 Da
  • Monoisotopic mass385.204193 Da
  • ChemSpider ID1451797

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(4S)-4-(4-Methoxyphenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-chinolinyl](phenyl)methanon [German] [ACD/IUPAC Name]
[(4S)-4-(4-Méthoxyphényl)-2,2,4-triméthyl-3,4-dihydro-1(2H)-quinoléinyl](phényl)méthanone [French] [ACD/IUPAC Name]
[(4S)-4-(4-Methoxyphenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl](phenyl)methanone [ACD/IUPAC Name]
Methanone, [(4S)-3,4-dihydro-4-(4-methoxyphenyl)-2,2,4-trimethyl-1(2H)-quinolinyl]phenyl- [ACD/Index Name]

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

ZINC02250550 [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: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13680.07
ACD/KOC (pH 5.5): 31783.21
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13680.37
ACD/KOC (pH 7.4): 31783.91
Polar Surface Area: 30 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 349.4±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  0.0296
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.199E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6663
   Biowin2 (Non-Linear Model)     :   0.6957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8327  (months      )
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1505
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6829
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 14.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  31.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2153 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+005
      Log Koc:  5.251 

 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 = 3.902 (BCF = 7984)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.351E+006  hours   (2.646E+005 days)
    Half-Life from Model Lake : 6.929E+007  hours   (2.887E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.0166          5.68         1000       
   Water     2.6             1.44e+003    1000       
   Soil      47.4            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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