ChemSpider 2D Image | Phenyl-(2,2,4-trimethyl-4-p-tolyl-3,4-dihydro-2H-quinolin-1-yl)-methanone | C26H27NO

Phenyl-(2,2,4-trimethyl-4-p-tolyl-3,4-dihydro-2H-quinolin-1-yl)-methanone

  • Molecular FormulaC26H27NO
  • Average mass369.499 Da
  • Monoisotopic mass369.209259 Da
  • ChemSpider ID2358387

More details:

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

Methanone, [3,4-dihydro-2,2,4-trimethyl-4-(4-methylphenyl)-1(2H)-quinolinyl]phenyl- [ACD/Index Name]
Phenyl-(2,2,4-trimethyl-4-p-tolyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
Phenyl[2,2,4-trimethyl-4-(4-methylphenyl)-3,4-dihydro-1(2H)-chinolinyl]methanon [German] [ACD/IUPAC Name]
Phényl[2,2,4-triméthyl-4-(4-méthylphényl)-3,4-dihydro-1(2H)-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
Phenyl[2,2,4-trimethyl-4-(4-methylphenyl)-3,4-dihydro-1(2H)-quinolinyl]methanone [ACD/IUPAC Name]
1-benzoyl-2,2,4-trimethyl-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline
299418-68-1 [RN]
AC1MIYN0
AGN-PC-0K8NOE
AKOS000616207
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33484040 [DBID]
BAS 00385374 [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: 499.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 220.9±19.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.47
    ACD/LogD (pH 5.5): 6.27
    ACD/BCF (pH 5.5): 34250.43
    ACD/KOC (pH 5.5): 61304.82
    ACD/LogD (pH 7.4): 6.27
    ACD/BCF (pH 7.4): 34251.22
    ACD/KOC (pH 7.4): 61306.24
    Polar Surface Area: 20 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 341.6±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  0.01483
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -6.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5967
   Biowin2 (Non-Linear Model)     :   0.3504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8513  (months      )
   Biowin4 (Primary Survey Model) :   3.1495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0440
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1532
 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):  6.65E-006 Pa (4.99E-008 mm Hg)
  Log Koa (Koawin est  ): 13.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  4.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8306 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.059E+005
      Log Koc:  5.608 

 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 = 4.261 (BCF = 1.825e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.34E+005  hours   (1.392E+004 days)
    Half-Life from Model Lake : 3.643E+006  hours   (1.518E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0504          10.3         1000       
   Water     1.85            1.44e+003    1000       
   Soil      39              2.88e+003    1000       
   Sediment  59.1            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

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