ChemSpider 2D Image | Methyl (2-hydroxyphenyl)acetate | C9H10O3

Methyl (2-hydroxyphenyl)acetate

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID80978

More details:

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

(2-Hydroxyphényl)acétate de méthyle [French] [ACD/IUPAC Name]
(2-Hydroxyphenyl)acetic acid methyl ester
22446-37-3 [RN]
245-004-5 [EINECS]
2614755 [Beilstein]
Benzeneacetic acid, 2-hydroxy-, methyl ester [ACD/Index Name]
Methyl (2-hydroxyphenyl)acetate [ACD/IUPAC Name]
Methyl 2-hydroxybenzeneacetate
Methyl-(2-hydroxyphenyl)acetat [German] [ACD/IUPAC Name]
QR B1OV1 [WLN]
More...

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

CCRIS 4693 [DBID]
MFCD00090077 [DBID] [MDL number]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1380 (estimated with error: 89) NIST Spectra mainlib_332838, replib_24647

    • Retention Index (Linear):

      1370.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 22446373; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 261.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 110.0±13.2 °C
Index of Refraction: 1.539
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.25
ACD/KOC (pH 5.5): 184.13
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.18
ACD/KOC (pH 7.4): 182.84
Polar Surface Area: 47 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 140.7±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00173  (Modified Grain method)
    Subcooled liquid VP: 0.00381 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):  1.047e+004
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.613E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.7385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5056
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 8.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0188 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 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 = 0.533 (BCF = 3.408)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.134E+005  hours   (2.139E+004 days)
    Half-Life from Model Lake : 5.601E+006  hours   (2.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0291          7.33         1000       
   Water     28.1            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 648 hr

Click to predict properties on the Chemicalize site


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