ChemSpider 2D Image | Methyl 3,4-dihydroxybenzoate | C8H8O4

Methyl 3,4-dihydroxybenzoate

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID253113

More details:






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

2150-43-8 [RN]
3,4-Dihydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dihydroxy-, methyl ester [ACD/Index Name]
Methyl 3,4-dihydroxybenzoate [ACD/IUPAC Name]
methyl esterprotocatechuic acid
Methyl-3,4-dihydroxybenzoat [German] [ACD/IUPAC Name]
Protocatechuic acid, methyl ester
[2150-43-8]
1214326-94-9 [RN]
'2150-43-8
More...

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

G72J90268X [DBID]
CCRIS 4693 [DBID]
NSC146458 [DBID]
UNII:G72J90268X [DBID]
UNII-G72J90268X [DBID]
ZINC00405329 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1502 (estimated with error: 89) NIST Spectra mainlib_352468, replib_24838
    • Retention Index (Normal Alkane):

      1684 (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: 250 C; CAS no: 2150438; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Rapp, A.; Takeoka, G.R.; Jennings, W., HRGC and HRGC-MS applied to wine constituents of lower volatility, Z. Lebensm. Unters. Forsch., 182(3), 1986, 200-204.) NIST Spectra nist ri
    • Retention Index (Linear):

      1696.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 2150438; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 351.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 148.5±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: 1.69
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.72
ACD/KOC (pH 5.5): 163.82
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.35
ACD/KOC (pH 7.4): 138.23
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) =  0.87

 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):  4.33e+004
       log Kow used: 0.87 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-013  atm-m3/mole
   Group Method:   2.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.683
      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  ): 11.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-005 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00333 
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  0.904 

 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 :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.840  years  
  Kb Half-Life at pH 7:      18.403  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.771E+009  hours   (1.155E+008 days)
    Half-Life from Model Lake : 3.023E+010  hours   (1.259E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.23e-006       32.6         1000       
   Water     35.6            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr




                    

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