ChemSpider 2D Image | 1-(3,4-Dihydro-2H-quinolin-1-yl)-2-m-tolyloxy-ethanone | C18H19NO2

1-(3,4-Dihydro-2H-quinolin-1-yl)-2-m-tolyloxy-ethanone

  • Molecular FormulaC18H19NO2
  • Average mass281.349 Da
  • Monoisotopic mass281.141571 Da
  • ChemSpider ID581561

More details:

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-2-(3-methylphenoxy)ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-(3-méthylphénoxy)éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-(3-methylphenoxy)ethanone [ACD/IUPAC Name]
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-methylphenoxy)ethanone
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-m-tolyloxy-ethanone
2-(3-methylphenoxy)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
Ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-(3-methylphenoxy)- [ACD/Index Name]
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(3-methylphenoxy)ethanone
1-[(3-methylphenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
1-[3,4-dihydro-1(2H)-quinolinyl]-2-(3-methylphenoxy)-1-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15333051 [DBID]
BAS 02929915 [DBID]
ChemDiv3_005399 [DBID]
EU-0016306 [DBID]
ZINC00028406 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 512.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.9±28.2 °C
    Index of Refraction: 1.592
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.38
    ACD/KOC (pH 5.5): 1797.96
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 247.39
    ACD/KOC (pH 7.4): 1798.02
    Polar Surface Area: 30 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 243.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  12.22
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.817E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0650
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.2072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0248
 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):  0.000523 Pa (3.92E-006 mm Hg)
  Log Koa (Koawin est  ): 10.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  0.00951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9467 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5143
      Log Koc:  3.711 

 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 = 2.104 (BCF = 127)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+005  hours   (1.483E+004 days)
    Half-Life from Model Lake : 3.882E+006  hours   (1.617E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0211          3.1          1000       
   Water     12.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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