ChemSpider 2D Image | Ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate | C17H16O6

Ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID578352

More details:

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

4-[2-(2,4-Dihydroxyphényl)-2-oxoéthoxy]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]-, ethyl ester [ACD/Index Name]
Ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate [ACD/IUPAC Name]
Ethyl-4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoat [German] [ACD/IUPAC Name]
637750-84-6 [RN]
ethyl 4-(2-(2,4-dihydroxyphenyl)-2-oxoethoxy)benzoate
MFCD04193731 [MDL number]

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

MLS000042048 [DBID]
SMR000045787 [DBID]
ZINC00545066 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 198.1±20.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 268.75
    ACD/KOC (pH 5.5): 1892.40
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 80.17
    ACD/KOC (pH 7.4): 564.49
    Polar Surface Area: 93 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 240.6±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 8.94E-009 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):  91.6
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6696.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-014  atm-m3/mole
   Group Method:   1.94E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.906E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -11.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1415
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7130
   Biowin6 (MITI Non-Linear Model):   0.6666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2599
 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):  1.19E-006 Pa (8.94E-009 mm Hg)
  Log Koa (Koawin est  ): 14.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2147 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1890
      Log Koc:  3.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.963E-002  L/mol-sec
  Kb Half-Life at pH 8:     202.433  days   
  Kb Half-Life at pH 7:       5.542  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.815 (BCF = 6.525)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.975E+010  hours   (1.24E+009 days)
    Half-Life from Model Lake : 3.246E+011  hours   (1.352E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       3.43e-005       1.24         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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