ChemSpider 2D Image | 1-Phenyl-2-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone | C26H27NO

1-Phenyl-2-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC26H27NO
  • Average mass369.499 Da
  • Monoisotopic mass369.209259 Da
  • ChemSpider ID2346993

More details:

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

1-Phenyl-2-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
1-Phényl-2-(2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
1-Phenyl-2-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
1-Phenyl-2-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
1-phenyl-2-(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)ethanone
Ethanone, 2-(3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)-1-phenyl- [ACD/Index Name]
1-phenyl-2-(2,2,4-trimethyl-4-phenyl(1,2,3,4-tetrahydroquinolyl))ethan-1-one
1-phenyl-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
295363-91-6 [RN]
HLVFDTKZSWZBLN-UHFFFAOYSA-N

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

AG-690/33070035 [DBID]
BAS 00108024 [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: 508.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 187.5±19.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 114.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.63
    ACD/LogD (pH 5.5): 6.04
    ACD/BCF (pH 5.5): 22656.87
    ACD/KOC (pH 5.5): 45217.38
    ACD/LogD (pH 7.4): 6.05
    ACD/BCF (pH 7.4): 23343.40
    ACD/KOC (pH 7.4): 46587.52
    Polar Surface Area: 20 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 345.3±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-007 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):  0.009084
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -5.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2615
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7251  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7073  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0336
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5315
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.3194 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.048E+005
      Log Koc:  5.484 

 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 = 3.613 (BCF = 4103)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.049E+004  hours   (1687 days)
    Half-Life from Model Lake : 4.418E+005  hours   (1.841E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00571         1.35         1000       
   Water     0.929           4.32e+003    1000       
   Soil      42.2            8.64e+003    1000       
   Sediment  56.8            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

    Click to predict properties on the Chemicalize site


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