ChemSpider 2D Image | Syringic acid | C9H10O5

Syringic acid

  • Molecular FormulaC9H10O5
  • Average mass198.173 Da
  • Monoisotopic mass198.052826 Da
  • ChemSpider ID10289

More details:



Featured data source



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

215-884-5 [EINECS]
3,5-Dimethoxy-4-hydroxybenzoate
4-Hydroxy-3,5-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-dimethoxybenzoic acid [ACD/IUPAC Name]
530-57-4 [RN]
Acide 4-hydroxy-3,5-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3,5-dimethoxy- [ACD/Index Name]
QVR DQ CO1 EO1 [WLN]
Syringic acid
[530-57-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-24376 [DBID]
bmse000607 [DBID]
BRN 2115262 [DBID]
C10833 [DBID]
DivK1c_006581 [DBID]
KBio1_001525 [DBID]
KBio3_002814 [DBID]
MFCD00002552 [DBID]
NSC 2129 [DBID]
NSC2129 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light brown powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A11725
      36/37/38 Alfa Aesar A11725
      GHS07 Biosynth Q-100604
      H315; H319; H335 Biosynth Q-100604
      H315-H319-H335 Alfa Aesar A11725
      Irritant SynQuest 2629-1-V0, 67757
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100604
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11725
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11725
      Warning Biosynth Q-100604
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11725
      Xi Abblis Chemicals AB1002377
  • Gas Chromatography
    • Retention Index (Kovats):

      1749 (estimated with error: 89) NIST Spectra mainlib_291989, replib_8884, replib_234147
    • Retention Index (Normal Alkane):

      1823 (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: 70 C; End T: 290 C; End time: 10 min; CAS no: 530574; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M., Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov, J. Serb. Chem. Soc., 74(1), 2009, 35-44.) NIST Spectra nist ri
    • Retention Index (Linear):

      2867 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 530574; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Olle, D.; Baumes, R.L.; Bayonove, C.L.; Lozano, Y.F.; Sznaper, C.; Brillouet, J.-M., Comparison of free and glycosidically linked volatile components from polyembryonic and monoembryonic mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 46(3), 1998, 1094-1100.) 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: 379.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 155.0±21.4 °C
Index of Refraction: 1.566
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.53
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 148.4±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) =  1.04
    Log Kow (Exper. database match) =  1.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    MP  (exp database):  206-209 deg C
    Subcooled liquid VP: 3.3E-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):  5783
       log Kow used: 1.04 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1547.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-014  atm-m3/mole
   Group Method:   3.70E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.804E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (exp database)
  Log Kaw used:  -11.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2097
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9715
   Biowin6 (MITI Non-Linear Model):   0.9348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1884
 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):  0.0044 Pa (3.3E-005 mm Hg)
  Log Koa (Koawin est  ): 12.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000682 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8602 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.39
      Log Koc:  1.093 

 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: 1.04 (expkow database)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.228E+008  hours   (9.282E+006 days)
    Half-Life from Model Lake :  2.43E+009  hours   (1.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.93e-005       5.48         1000       
   Water     34.2            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 612 hr




                    

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