ChemSpider 2D Image | 6-Ethyl-7-hydroxy-2-methyl-3-phenoxy-chromen-4-one | C18H16O4

6-Ethyl-7-hydroxy-2-methyl-3-phenoxy-chromen-4-one

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID4470298

More details:






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

4H-1-Benzopyran-4-one, 6-ethyl-7-hydroxy-2-methyl-3-phenoxy- [ACD/Index Name]
6-Ethyl-7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-Ethyl-7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one [ACD/IUPAC Name]
6-Éthyl-7-hydroxy-2-méthyl-3-phénoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
6-Ethyl-7-hydroxy-2-methyl-3-phenoxy-chromen-4-one
MFCD00839673 [MDL number]
315232-62-3 [RN]
6-ETHYL-7-HYDROXY-2-METHYL-3-PHENOXYCHROMEN-4-ONE

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

MLS000111872 [DBID]
SMR000107791 [DBID]
ZINC00189784 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 458.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 167.3±22.2 °C
Index of Refraction: 1.621
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 688.30
ACD/KOC (pH 5.5): 3707.47
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 203.87
ACD/KOC (pH 7.4): 1098.11
Polar Surface Area: 56 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 233.8±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  14.09
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1566 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 :   4.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.689E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1757
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4056
   Biowin6 (MITI Non-Linear Model):   0.2131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1502
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  1.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.8773 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5295
      Log Koc:  3.724 

 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 = 1.653 (BCF = 45.01)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+007  hours   (8.973E+005 days)
    Half-Life from Model Lake : 2.349E+008  hours   (9.789E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00251         0.508        1000       
   Water     11.4            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  3.82            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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