ChemSpider 2D Image | 4-Acetoxy-3-methoxyphenylacetic acid | C11H12O5

4-Acetoxy-3-methoxyphenylacetic acid

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID196966

More details:

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

(4-Acetoxy-3-methoxyphenyl)acetic acid [ACD/IUPAC Name]
(4-Acetoxy-3-methoxyphenyl)essigsäure [German] [ACD/IUPAC Name]
2-(4-acetyloxy-3-methoxyphenyl)acetic acid
4-(Acetyloxy)-3-methoxybenzeneacetic acid
4-Acetoxy-3-methoxyphenylacetic acid
5447-38-1 [RN]
Acide (4-acétoxy-3-méthoxyphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-(acetyloxy)-3-methoxy- [ACD/Index Name]
[4-(ACETYLOXY)-3-METHOXYPHENYL]ACETIC ACID
[5447-38-1] [RN]
More...

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

CCRIS 4693 [DBID]
NSC16950 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-37592]

    • Safety:

      20/21/22 Novochemy [NC-37592]
      20/21/36/37/39 Novochemy [NC-37592]
      GHS07; GHS09 Novochemy [NC-37592]
      H332; H403 Novochemy [NC-37592]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-37592]
      R52/53 Novochemy [NC-37592]
      Warning Novochemy [NC-37592]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 133.9±18.6 °C
Index of Refraction: 1.533
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.03
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 178.5±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  9221
       log Kow used: 1.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1540 mg/L (14 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5589.4 mg/L
    Wat Sol (Exper. database match) =  1540.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0743
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0755  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1474  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7350
   Biowin6 (MITI Non-Linear Model):   0.7740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8055
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 10.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2910 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.068E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.514  days   
  Kb Half-Life at pH 7:      75.142  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.783E+007  hours   (1.16E+006 days)
    Half-Life from Model Lake : 3.036E+008  hours   (1.265E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000702        9.07         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr

Click to predict properties on the Chemicalize site


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