ChemSpider 2D Image | Methyl (3-hydroxy-4-methoxyphenyl)acetate | C10H12O4

Methyl (3-hydroxy-4-methoxyphenyl)acetate

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID8640678

More details:

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

(3-Hydroxy-4-méthoxyphényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-hydroxy-4-methoxy-, methyl ester [ACD/Index Name]
Methyl (3-hydroxy-4-methoxyphenyl)acetate [ACD/IUPAC Name]
Methyl-(3-hydroxy-4-methoxyphenyl)acetat [German] [ACD/IUPAC Name]
[15964-81-5] [RN]
15964-81-5 [RN]
3-HYDROXY-4-METHOXY PHENYL ACETIC ACID METHYL ESTER
acetic acid, 3-hydroxy-4-methoxyphenyl-, methyl ester
methyl 2-(3-hydroxy-4-methoxyphenyl)acetate
Methyl 3-hydroxy-4-methoxyphenylacetate
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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: 309.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 119.8±17.2 °C
    Index of Refraction: 1.529
    Molar Refractivity: 50.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.92
    ACD/KOC (pH 5.5): 108.85
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 108.25
    Polar Surface Area: 56 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 164.7±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000176  (Modified Grain method)
    Subcooled liquid VP: 0.000624 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):  2773
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.639E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -8.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1307
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8292  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7014
   Biowin6 (MITI Non-Linear Model):   0.8011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6995
 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):  0.0832 Pa (0.000624 mm Hg)
  Log Koa (Koawin est  ): 9.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  0.00185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2935 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.9
      Log Koc:  2.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.398 (BCF = 2.499)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.416E+006  hours   (3.923E+005 days)
    Half-Life from Model Lake : 1.027E+008  hours   (4.28E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00184         5.21         1000       
   Water     30              360          1000       
   Soil      69.9            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 643 hr

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