ChemSpider 2D Image | 2-(2-Isopropyl-5-methylphenoxy)-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone | C25H33NO3

2-(2-Isopropyl-5-methylphenoxy)-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC25H33NO3
  • Average mass395.534 Da
  • Monoisotopic mass395.246033 Da
  • ChemSpider ID3815171

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

2-(2-Isopropyl-5-methylphenoxy)-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-(2-Isopropyl-5-méthylphénoxy)-1-(6-méthoxy-2,2,4-triméthyl-3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydro-6-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
1-(6-methoxy-2,2,4-trimethyl(1,2,3,4-tetrahydroquinolyl))-2-[5-methyl-2-(methylethyl)phenoxy]ethan-1-one
1-(6-methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-[5-methyl-2-(propan-2-yl)phenoxy]ethan-1-one
1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
1-[(2-isopropyl-5-methylphenoxy)acetyl]-6-methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
667868-04-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41817781 [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: 566.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.4±30.1 °C
    Index of Refraction: 1.536
    Molar Refractivity: 117.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15122.40
    ACD/KOC (pH 5.5): 34145.04
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15126.35
    ACD/KOC (pH 7.4): 34153.96
    Polar Surface Area: 39 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 375.7±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-010  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  0.00979
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -7.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0133
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7179  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2630
   Biowin6 (MITI Non-Linear Model):   0.0674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3885
 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):  7.88E-006 Pa (5.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0579 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.495E+004
      Log Koc:  4.875 

 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 = 4.280 (BCF = 1.904e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+006  hours   (6.53E+004 days)
    Half-Life from Model Lake :  1.71E+007  hours   (7.124E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.00607         2.42         1000       
   Water     0.954           4.32e+003    1000       
   Soil      48.5            8.64e+003    1000       
   Sediment  50.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

    Click to predict properties on the Chemicalize site


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