ChemSpider 2D Image | 3-(4-Ethoxyphenoxy)-7-hydroxy-8-methyl-2-(trifluoromethyl)-4H-chromen-4-one | C19H15F3O5

3-(4-Ethoxyphenoxy)-7-hydroxy-8-methyl-2-(trifluoromethyl)-4H-chromen-4-one

  • Molecular FormulaC19H15F3O5
  • Average mass380.315 Da
  • Monoisotopic mass380.087158 Da
  • ChemSpider ID4816067

More details:

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

3-(4-Ethoxyphenoxy)-7-hydroxy-8-methyl-2-(trifluormethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(4-Ethoxyphenoxy)-7-hydroxy-8-methyl-2-(trifluoromethyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Éthoxyphénoxy)-7-hydroxy-8-méthyl-2-(trifluorométhyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(4-ethoxyphenoxy)-7-hydroxy-8-methyl-2-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 457.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 230.2±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1682.56
ACD/KOC (pH 5.5): 7019.95
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 448.76
ACD/KOC (pH 7.4): 1872.32
Polar Surface Area: 65 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 270.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-010  (Modified Grain method)
    Subcooled liquid VP: 5.61E-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):  1.666
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.977E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6191
   Biowin2 (Non-Linear Model)     :   0.4295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6304  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0610
 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):  7.48E-006 Pa (5.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  85.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.7094 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.316E+004
      Log Koc:  4.635 

 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 = 2.036 (BCF = 108.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+008  hours   (1.545E+007 days)
    Half-Life from Model Lake : 4.044E+009  hours   (1.685E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0001          0.769        1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  7.33            3.89e+004    0          
     Persistence Time: 8.68e+003 hr

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