ChemSpider 2D Image | 1-(2,4-Dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanone | C16H16O5

1-(2,4-Dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanone

  • Molecular FormulaC16H16O5
  • Average mass288.295 Da
  • Monoisotopic mass288.099762 Da
  • ChemSpider ID591153

More details:






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

1-(2,4-Dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanone [ACD/IUPAC Name]
1-(2,4-Dihydroxyphényl)-2-(4-éthoxyphénoxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,4-dihydroxyphenyl)-2-(4-ethoxyphenoxy)- [ACD/Index Name]
1-(2,4-dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethan-1-one
1-(2,4-Dihydroxy-phenyl)-2-(4-ethoxy-phenoxy)-ethanone
297148-53-9 [RN]
AC1LE1CX
AGN-PC-0JUTT4
AKOS002181328
More...

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

CBDivE_001896 [DBID]
ZINC00042746 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 512.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 192.0±20.3 °C
Index of Refraction: 1.600
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.22
ACD/KOC (pH 5.5): 1366.36
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 57.07
ACD/KOC (pH 7.4): 458.10
Polar Surface Area: 76 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 226.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  82.36
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1918.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-013  atm-m3/mole
   Group Method:   4.66E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.297E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1126
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6479
   Biowin6 (MITI Non-Linear Model):   0.5933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2661
 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):  6.55E-006 Pa (4.91E-008 mm Hg)
  Log Koa (Koawin est  ): 14.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7265 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2871
      Log Koc:  3.458 

 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 = 1.004 (BCF = 10.09)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.087E+009  hours   (1.286E+008 days)
    Half-Life from Model Lake : 3.368E+010  hours   (1.403E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       5.58e-005       1.22         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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