ChemSpider 2D Image | 3-Ethyl-4,8-dimethyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-2-one | C22H22O4

3-Ethyl-4,8-dimethyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID2213004

More details:

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

2H-1-Benzopyran-2-one, 3-ethyl-4,8-dimethyl-7-(1-methyl-2-oxo-2-phenylethoxy)- [ACD/Index Name]
3-Ethyl-4,8-dimethyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Ethyl-4,8-dimethyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
3-Éthyl-4,8-diméthyl-7-[(1-oxo-1-phényl-2-propanyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-ethyl-4,8-dimethyl-7-(1-methyl-2-oxo-2-phenylethoxy)-2H-chromen-2-one
3-ethyl-4,8-dimethyl-7-(1-methyl-2-oxo-2-phenylethoxy)chromen-2-one
3-Ethyl-4,8-dimethyl-7-(1-methyl-2-oxo-2-phenyl-ethoxy)-chromen-2-one
3-ethyl-4,8-dimethyl-7-(1-oxo-1-phenylpropan-2-yl)oxychromen-2-one
3-ethyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
3-ethyl-4,8-dimethyl-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 532.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 233.0±30.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3836.44
    ACD/KOC (pH 5.5): 12792.91
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3836.44
    ACD/KOC (pH 7.4): 12792.91
    Polar Surface Area: 53 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 303.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-010  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.3404
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -7.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0764
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4253
   Biowin6 (MITI Non-Linear Model):   0.1897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4061
 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):  6.84E-006 Pa (5.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.6166 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.085E+004
      Log Koc:  4.035 

 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 = 2.299 (BCF = 199)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.924E+005  hours   (2.468E+004 days)
    Half-Life from Model Lake : 6.463E+006  hours   (2.693E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00918         0.284        1000       
   Water     11.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  26.1            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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