ChemSpider 2D Image | Homovanillic acid | C9H10O4

Homovanillic acid

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID1675

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(4-Hydroxy-3-methoxyphenyl)acetic acid [ACD/IUPAC Name]
(4-Hydroxy-3-methoxyphenyl)essigsäure [German] [ACD/IUPAC Name]
2-(4-hydroxy-3-methoxyphenyl)ethanoic acid
3-methoxy-4-hydroxyphenylacetic acid
3-methoxy-4-hydroxy-phenylacetic acid
4-Hydroxy-3-methoxy-a-toluic Acid
Acide (4-hydroxy-3-méthoxyphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-methoxy- [ACD/Index Name]
Homovanillate
Homovanillic acid [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:545959 [DBID]
bmse000132 [DBID]
C05582 [DBID]
C06045 [DBID]
EU-0100632 [DBID]
H1252_SIGMA [DBID]
Lopac-H-1252 [DBID]
MFCD00004350 [DBID]
NCGC00015497-01 [DBID]
NSC 16682 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1659 (estimated with error: 89) NIST Spectra mainlib_230828, replib_7659, replib_248367
    • Retention Index (Normal Alkane):

      1603 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 120 min; CAS no: 306081; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854.) NIST Spectra nist ri
      1685 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 306081; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Kilic, A.; Kollmannsberger, H.; Nitz, S., Glycosidically bound volatiles and flavor precursors in Laurus nobilis L., J. Agric. Food Chem., 53, 2005, 2231-2235.) NIST Spectra nist ri
      1657 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 300 C; CAS no: 306081; Active phase: DB5-30W; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schwab, W.; Schreier, P., Simultaneous enzyme catalysis extraction: A versatile technique for the study of flavor precursors, J. Agric. Food Chem., 36(6), 1988, 1238-1242.) NIST Spectra nist ri
      3099 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (3 min) ^ 10 0C/min -> 90 0C ^ 2 0C/min -> 230 0C (37 min); CAS no: 306081; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Loscos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Fate of grape flavor precursors during storage on yeast lees, J. Agric. Food Chem., 57(12), 2009, 5468-5479., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>10C/min =>90C =>2C/min =>230C (37min); CAS no: 306081; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions, J. Agric. Food Chem., 55, 2007, 6674-6684.) NIST Spectra nist ri
    • Retention Index (Linear):

      1633 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min); CAS no: 306081; Active phase: DB-5MS; Carrier gas: H2/N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 3-glycosidically bound components of cupuacu, Food Chem., 70, 2000, 463-470.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 151.9±17.2 °C
Index of Refraction: 1.573
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.17
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 139.3±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) =  0.77
    Log Kow (Exper. database match) =  0.33
       Exper. Ref:  LaHann,TR et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-006  (Modified Grain method)
    MP  (exp database):  143.5 deg C
    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):  6.973e+004
       log Kow used: 0.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1495e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (exp database)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0359
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0846  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0187  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5802
   Biowin6 (MITI Non-Linear Model):   0.6148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7939
 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  ): 11.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.0472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9218 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  30.81
      Log Koc:  1.489 

 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: 0.33 (expkow database)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.905E+009  hours   (1.211E+008 days)
    Half-Life from Model Lake : 3.169E+010  hours   (1.321E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.49e-006       8.04         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr




                    

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