ChemSpider 2D Image | 1-(2,2,4-Trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone | C20H23NO

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

  • Molecular FormulaC20H23NO
  • Average mass293.403 Da
  • Monoisotopic mass293.177979 Da
  • ChemSpider ID467188

More details:

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

1-(2,2,4-Trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
1-(2,2,4-Triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
1-(2,2,4-Trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
1-(2,2,4-Trimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
Ethanone, 1-(3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)- [ACD/Index Name]
1-(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)ethanone
1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
13562-25-9 [RN]
1-acetyl-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinoline
JLYYIDKYCOIPQS-UHFFFAOYSA-N

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

AG-690/36688023 [DBID]
BAS 00351063 [DBID]
CBDivE_000994 [DBID]
MLS000529249 [DBID]
SMR000121724 [DBID]
TimTec1_000171 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 453.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 207.2±16.9 °C
Index of Refraction: 1.554
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2256.23
ACD/KOC (pH 5.5): 8748.73
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2256.29
ACD/KOC (pH 7.4): 8748.96
Polar Surface Area: 20 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 279.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-007  (Modified Grain method)
    Subcooled liquid VP: 6.09E-006 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):  2.876
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.826E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -6.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5782
   Biowin2 (Non-Linear Model)     :   0.4716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0943  (months      )
   Biowin4 (Primary Survey Model) :   3.3279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1964
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4792
 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):  0.000812 Pa (6.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  0.00778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2083 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.631E+004
      Log Koc:  4.420 

 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 = 2.608 (BCF = 405.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.512E+004  hours   (2714 days)
    Half-Life from Model Lake : 7.106E+005  hours   (2.961E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0606          12.1         1000       
   Water     9.04            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  5.58            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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