ChemSpider 2D Image | 2-(2-tert-Butyl-5-methylphenoxy)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone | C22H27NO2

2-(2-tert-Butyl-5-methylphenoxy)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID633321

More details:

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-2-[5-methyl-2-(2-methyl-2-propanyl)phenoxy]ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-[5-méthyl-2-(2-méthyl-2-propanyl)phénoxy]éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[5-methyl-2-(2-methyl-2-propanyl)phenoxy]ethanone [ACD/IUPAC Name]
2-(2-tert-Butyl-5-methylphenoxy)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone
Ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[2-(1,1-dimethylethyl)-5-methylphenoxy]- [ACD/Index Name]
1-[(2-tert-butyl-5-methylphenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
2-(2-tert-butyl-5-methylphenoxy)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
2-(2-tert-butyl-5-methylphenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
2-[2-(tert-butyl)-5-methylphenoxy]-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one
304891-00-7 [RN]

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

ZINC00132457 [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: 544.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5761.95
ACD/KOC (pH 5.5): 17116.04
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5762.14
ACD/KOC (pH 7.4): 17116.62
Polar Surface Area: 30 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 309.9±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.134
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.208E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -6.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8544
   Biowin2 (Non-Linear Model)     :   0.9300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9793  (months      )
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2311
   Biowin6 (MITI Non-Linear Model):   0.0676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5023
 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):  7.27E-005 Pa (5.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0413 
       Octanol/air (Koa) model:  0.299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6574 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.747E+004
      Log Koc:  4.574 

 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 = 3.574 (BCF = 3751)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+005  hours   (6285 days)
    Half-Life from Model Lake : 1.646E+006  hours   (6.857E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.024           2.71         1000       
   Water     4.59            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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