ChemSpider 2D Image | Syringate | C10H12O5

Syringate

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID63351

More details:






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

1OVR DQ CO1 EO1 [WLN]
429-050-5 [EINECS]
4-Hydroxy-3,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
884-35-5 [RN]
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 4-hydroxy-3,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl syringate
Methyl-4-hydroxy-3,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
MFCD00017199 [MDL number]
Syringate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-36426 [DBID]
CCRIS 4693 [DBID]
NSC16946 [DBID]
NSC611398 [DBID]
ZINC00394334 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-16169]
    • Safety:

      20/21/22 Novochemy [NC-16169]
      20/21/36/37/39 Novochemy [NC-16169]
      26-37 Alfa Aesar A18054
      26-37-60 Alfa Aesar A18054
      36/37/38 Alfa Aesar A18054
      GHS07; GHS09 Novochemy [NC-16169]
      H315-H319-H335 Alfa Aesar A18054
      H332; H403 Novochemy [NC-16169]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18054
      P301+P310; P337+P313 Novochemy [NC-16169]
      Warning Alfa Aesar A18054
      Warning Novochemy [NC-16169]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18054
      Xn Novochemy [NC-16169]
    • Chemical Class:

      A benzoate ester obtained by the formal condensation of carboxy group of syringic acid with methanol. ChEBI CHEBI:45820
  • Gas Chromatography
    • Retention Index (Kovats):

      1659 (estimated with error: 89) NIST Spectra mainlib_25366
    • Retention Index (Normal Alkane):

      1707.4 (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: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 884355; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
    • Retention Index (Linear):

      1725 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 884355; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri
      2957 (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: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 884355; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Baumes, R.L.; Razungles, A.J., Effects of vine or bunch shading on the glycosylated flavor precursors in grapes of Vitis vinifera L. Cv. Syrah, J. Agric. Food Chem., 48, 2000, 1290-1297., 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: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 884355; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Wirth, J.; Guo, W.; Baumes, R.; Gunata, Z., Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars, J. Agric. Food Chem., 49, 2001, 2917-2923.) 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: 339.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 132.4±20.0 °C
Index of Refraction: 1.525
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 142.43
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.49
ACD/KOC (pH 7.4): 129.12
Polar Surface Area: 65 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 173.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000266 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):  1485
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1312.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   1.47E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.833E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2003
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9645  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8969
   Biowin6 (MITI Non-Linear Model):   0.9070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0151
 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):  0.0355 Pa (0.000266 mm Hg)
  Log Koa (Koawin est  ): 10.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-005 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00305 
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.63 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1278 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.3
      Log Koc:  1.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.031E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.081  years  
  Kb Half-Life at pH 7:      10.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.568 (BCF = 3.697)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.802E+005  hours   (2.417E+004 days)
    Half-Life from Model Lake : 6.329E+006  hours   (2.637E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0289          6.73         1000       
   Water     27.5            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 652 hr




                    

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