ChemSpider 2D Image | ethyl 2,4-dihydroxyphenylacetate | C10H12O4

ethyl 2,4-dihydroxyphenylacetate

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID95309

More details:

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

(2,4-Dihydroxyphényl)acétate d'éthyle [French] [ACD/IUPAC Name]
267-281-1 [EINECS]
67828-62-0 [RN]
Benzeneacetic acid, 2,4-dihydroxy-, ethyl ester [ACD/Index Name]
Ethyl (2,4-dihydroxyphenyl)acetate [ACD/IUPAC Name]
Ethyl 2,4-dihydroxybenzeneacetate
ethyl 2,4-dihydroxyphenylacetate
Ethyl-(2,4-dihydroxyphenyl)acetat [German] [ACD/IUPAC Name]
[67828-62-0] [RN]
4-Chromanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 346.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 137.1±12.8 °C
    Index of Refraction: 1.564
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.84
    ACD/KOC (pH 5.5): 107.57
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.78
    ACD/KOC (pH 7.4): 106.20
    Polar Surface Area: 67 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 155.6±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-006  (Modified Grain method)
    Subcooled liquid VP: 4.4E-005 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):  7312
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1146
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8045  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6194
   Biowin6 (MITI Non-Linear Model):   0.7250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7077
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00587 Pa (4.4E-005 mm Hg)
  Log Koa (Koawin est  ): 12.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000511 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2312 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.8
      Log Koc:  2.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.541 (BCF = 3.475)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+009  hours   (1.683E+008 days)
    Half-Life from Model Lake : 4.407E+010  hours   (1.836E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.25e-006       1.27         1000       
   Water     27.7            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 664 hr

    Click to predict properties on the Chemicalize site


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