ChemSpider 2D Image | METHYL DIHYDROXYBENZOATE | C8H8O4

METHYL DIHYDROXYBENZOATE

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID67629

More details:






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

Methyl gentisate
2,5-Dihydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
2,5-dihydroxybenzoic acid methyl ester
2150-46-1 [RN]
218-427-8 [EINECS]
Benzoic acid, 2,5-dihydroxy-, methyl ester [ACD/Index Name]
Methyl 2,5-dihydroxybenzoate [ACD/IUPAC Name]
METHYL DIHYDROXYBENZOATE
Methyl-2,5-dihydroxybenzoat [German] [ACD/IUPAC Name]
Methyl2,5-dihydroxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LS28B004KM [DBID]
426091_ALDRICH [DBID]
AI3-61026 [DBID]
AIDS018068 [DBID]
AIDS-018068 [DBID]
CCRIS 4693 [DBID]
NCI60_005545 [DBID]
NSC 274863 [DBID]
NSC618316 [DBID]
UNII:LS28B004KM [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow powder Novochemy [NC-29596]
    • Safety:

      20/21/22 Novochemy [NC-29596]
      20/21/36/37/39 Novochemy [NC-29596]
      26-37 Alfa Aesar A10407
      36/37/38 Alfa Aesar A10407
      GHS07 Biosynth W-107548
      GHS07; GHS09 Novochemy [NC-29596]
      H315; H319; H335 Biosynth W-107548
      H315-H319-H335 Alfa Aesar A10407
      H332; H403 Novochemy [NC-29596]
      IRRITANT Matrix Scientific 075229
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-29596]
      P261; P305+P351+P338 Biosynth W-107548
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10407
      TBC SynQuest 2629-1-U8
      Warning Alfa Aesar A10407
      Warning Biosynth W-107548
      Warning Novochemy [NC-29596]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10407
      Xn Novochemy [NC-29596]
  • Gas Chromatography
    • Retention Index (Kovats):

      1502 (estimated with error: 89) NIST Spectra mainlib_135540, replib_68118, replib_6517, replib_185681
    • Retention Index (Linear):

      1519 (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: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 2150461; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chassagne, D.; Boulanger, R.; Crouzet, J., Enzymatic hydrolysis of edible Passiflora fruit glycosides, Food Chem., 66, 1999, 281-288.) NIST Spectra nist ri
      2993 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C (8min) => 3C/min => 180C => 20C/min => 230C; CAS no: 2150461; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boido, E.; Lloret, A.; Medina, K.; Farina, L.; Carrau, f.; Versini, G.; Dellacassa, E., Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay, J. Agric. Food Chem., 51, 2003, 5408-5413.) NIST Spectra nist ri
      2985 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; Start time: 3 min; CAS no: 2150461; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chassagne, D.; Boulanger, R.; Crouzet, J., Enzymatic hydrolysis of edible Passiflora fruit glycosides, Food Chem., 66, 1999, 281-288.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 328.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 137.6±15.8 °C
Index of Refraction: 1.588
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.68
ACD/KOC (pH 5.5): 260.85
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.61
ACD/KOC (pH 7.4): 259.76
Polar Surface Area: 67 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 124.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000243 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):  3666
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27146 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-010  atm-m3/mole
   Group Method:   2.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -7.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0733
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7091
   Biowin6 (MITI Non-Linear Model):   0.8137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8035
 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):  0.0324 Pa (0.000243 mm Hg)
  Log Koa (Koawin est  ): 9.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-005 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00333 
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8688 E-12 cm3/molecule-sec
      Half-Life =     1.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.6
      Log Koc:  2.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.935 (BCF = 8.61)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+006  hours   (6.688E+004 days)
    Half-Life from Model Lake : 1.751E+007  hours   (7.296E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00893         32.6         1000       
   Water     21.6            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 720 hr




                    

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