ChemSpider 2D Image | AI8940000 | C9H10O3

AI8940000

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID14948

More details:






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

(3-Methoxyphenyl)acetic acid [ACD/IUPAC Name]
(3-Methoxyphenyl)essigsäure [German] [ACD/IUPAC Name]
1798-09-0 [RN]
217-282-8 [EINECS]
25XLO0T6MY
2-Ethoxybenzoic acid [ACD/IUPAC Name]
3-Methoxy phenyl acetic acid
3-Methoxybenzeneacetic acid
3-Methoxyphenylacetic acid
Acide (3-méthoxyphényl)acétique [French] [ACD/IUPAC Name]
More...

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

MFCD00004334 [DBID]
BRN 2614004 [DBID]
CCRIS 4693 [DBID]
M19007_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White solid Novochemy [NC-30131]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30131]
      26-37 Alfa Aesar A10951
      36/37/38 Alfa Aesar A10951
      36/37/38 Novochemy [NC-30131]
      GHS07 Biosynth W-107814
      GHS07; GHS09 Novochemy [NC-30131]
      H315; H319; H335 Biosynth W-107814
      H315-H319-H335 Alfa Aesar A10951
      H332; H403 Novochemy [NC-30131]
      IRRITANT Matrix Scientific 057124
      Irritant SynQuest 2721-1-Z7, 67582
      P261; P305+P351+P338 Biosynth W-107814
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10951
      P332+P313; P305+P351+P338 Novochemy [NC-30131]
      R52/53 Novochemy [NC-30131]
      Warning Alfa Aesar A10951
      Warning Biosynth W-107814
      Warning Novochemy [NC-30131]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10951
      Xi Abblis Chemicals AB1003275
  • Gas Chromatography
    • Retention Index (Kovats):

      1439 (estimated with error: 89) NIST Spectra mainlib_235371, replib_132699
    • Retention Index (Linear):

      1473 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 160 C; End time: 15 min; Start time: 3 min; CAS no: 1798090; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Martinez, C.R.; Martinez, J.R.; Shibamoto, T., Catalytic transformation of anise (Pimpinella anisum L.) oil over zeolite Y, J. Hi. Res. Chromatogr., 18, 1995, 501-503.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 305.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 124.1±14.4 °C
Index of Refraction: 1.538
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.89
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 140.9±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) =  1.51
    Log Kow (Exper. database match) =  1.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000775  (Modified Grain method)
    MP  (exp database):  71-73 deg C
    Subcooled liquid VP: 0.00211 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):  8333
       log Kow used: 1.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3688.8 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 :   2.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (exp database)
  Log Kaw used:  -6.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9277
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0636  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0021  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5717
   Biowin6 (MITI Non-Linear Model):   0.6367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6178
 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):  0.281 Pa (0.00211 mm Hg)
  Log Koa (Koawin est  ): 8.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  7.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000385 
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.00576 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7182 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.64
      Log Koc:  1.270 

 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: 1.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.881E+005  hours   (1.2E+004 days)
    Half-Life from Model Lake : 3.143E+006  hours   (1.309E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0512          6.81         1000       
   Water     29.7            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 624 hr




                    

Click to predict properties on the Chemicalize site