ChemSpider 2D Image | (4-Acetyl-2-methoxyphenoxy)acetic acid | C11H12O5

(4-Acetyl-2-methoxyphenoxy)acetic acid

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID626167

More details:

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

(4-Acetyl-2-methoxyphenoxy)acetic acid [ACD/IUPAC Name]
(4-Acetyl-2-methoxy-phenoxy)-acetic acid
(4-Acetyl-2-methoxyphenoxy)essigsäure [German] [ACD/IUPAC Name]
68461-48-3 [RN]
Acetic acid, 2-(4-acetyl-2-methoxyphenoxy)- [ACD/Index Name]
Acide (4-acétyl-2-méthoxyphénoxy)acétique [French] [ACD/IUPAC Name]
(4-ACETYL-2-METHOXY-PHENOXY)-ACETICACID
2-(4-acetyl-2-methoxyphenoxy)acetic acid
4-ACETYL-2-METHOXYPHENOXYACETIC ACID
68876-96-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 393.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 154.0±17.2 °C
    Index of Refraction: 1.532
    Molar Refractivity: 55.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): -1.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 180.1±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-006  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  2.631e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23440 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-012  atm-m3/mole
   Group Method:   1.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.966E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -10.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9841
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9296  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0418  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8094
   Biowin6 (MITI Non-Linear Model):   0.8168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5676
 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):  0.00907 Pa (6.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6813 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.844E+008  hours   (2.018E+007 days)
    Half-Life from Model Lake : 5.284E+009  hours   (2.202E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.23e-005       11.3         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 591 hr

    Click to predict properties on the Chemicalize site


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