ChemSpider 2D Image | 2-(4-Ethylphenoxy)-1-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethanone | C19H20N2O2

2-(4-Ethylphenoxy)-1-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethanone

  • Molecular FormulaC19H20N2O2
  • Average mass308.374 Da
  • Monoisotopic mass308.152466 Da
  • ChemSpider ID662572

More details:

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

2-(4-Ethylphenoxy)-1-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-(4-Ethylphenoxy)-1-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethanone [ACD/IUPAC Name]
2-(4-Éthylphénoxy)-1-(2-phényl-4,5-dihydro-1H-imidazol-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4,5-dihydro-2-phenyl-1H-imidazol-1-yl)-2-(4-ethylphenoxy)- [ACD/Index Name]
1-[(4-ethylphenoxy)acetyl]-2-phenyl-4,5-dihydro-1H-imidazole
1H-imidazole, 1-[(4-ethylphenoxy)acetyl]-4,5-dihydro-2-phenyl-
2-(4-ethylphenoxy)-1-(2-phenyl(2-imidazolinyl))ethan-1-one
2-(4-ethylphenoxy)-1-(2-phenyl-4,5-dihydroimidazol-1-yl)ethanone
2-(4-Ethyl-phenoxy)-1-(2-phenyl-4,5-dihydro-imidazol-1-yl)-ethanone
489397-47-9 [RN]

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

EU-0050319 [DBID]
MLS000535100 [DBID]
SMR000142533 [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: 465.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.6±29.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 91.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 74.13
    ACD/KOC (pH 5.5): 758.52
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 74.25
    ACD/KOC (pH 7.4): 759.73
    Polar Surface Area: 42 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 271.3±7.0 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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  1.851
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.003E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1256
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2241
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6099
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  27.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6186 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.24E+004
      Log Koc:  4.916 

 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 = 2.702 (BCF = 503.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+008  hours   (7.555E+006 days)
    Half-Life from Model Lake : 1.978E+009  hours   (8.242E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000108        4.7          1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.38            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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