ChemSpider 2D Image | protocatechuic acid | C7H6O4

protocatechuic acid

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID71

More details:

Featured data source

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

3,4-Dihydroxybenzoesäure [German] [ACD/IUPAC Name]
3,4-Dihydroxybenzoic acid [ACD/IUPAC Name]
99-50-3 [RN]
Acide 3,4-dihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dihydroxy- [ACD/Index Name]
protocatechuic acid [Wiki]
1,2-Dihydroxybenzene-4-carboxylic acid
13673-95-5 [RN]

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

37580_FLUKA [DBID]
AIDS002961 [DBID]
AIDS-002961 [DBID]
AIDS082396 [DBID]
AIDS-082396 [DBID]
bmse000328 [DBID]
BRN 1448841 [DBID]
C00230 [DBID]
CHEBI:36062 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      tan to grey solid Oxford University Chemical Safety Data (No longer updated) More details
      White powder Novochemy [NC-29876]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IPR-MUS LD50 > 800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar B24016
      36/37/38 Alfa Aesar B24016
      H315 H319 H335 LKT Labs [P6857]
      H315-H319-H335 Alfa Aesar B24016
      IRRITANT Matrix Scientific 075575
      Irritant SynQuest 2621-1-Y6, 63125
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24016
      R36/37/38 LKT Labs [P6857]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B24016
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24016
      Xi Abblis Chemicals AB1002236
      Xi LKT Labs [P6857]
    • Compound Source:

      Alibertia macrophylla (Rubiaceae) Susan Richardson [Structure found on ChemSpider, confirmed from name-to-structure, The Merck Index Online and ChEMBL]
      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed from name-to-structure, The Merck Index Online and ChEMBL]
  • Gas Chromatography
    • Retention Index (Kovats):

      1591 (estimated with error: 89) NIST Spectra mainlib_162416, replib_231421
    • Retention Index (Normal Alkane):

      1557 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 140 C; CAS no: 99503; Active phase: Apieson L; Carrier gas: Nitrogen; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Hedin, P.A.; Minyard, J.P.; Thompson, A.C., Chromatographic and spectral analysis of phenolic acids and related compounds, J. Chromatogr., 30, 1967, 43-53.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 410.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 216.3±22.4 °C
Index of Refraction: 1.671
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.15
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 84.3±3.0 dyne/cm
Molar Volume: 98.8±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) =  0.91
    Log Kow (Exper. database match) =  0.86
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    MP  (exp database):  221 dec deg C
    Subcooled liquid VP: 2.26E-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):  5.098e+004
       log Kow used: 0.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.82e+004 mg/L (14 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31417 mg/L
    Wat Sol (Exper. database match) =  18200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   6.89E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.240E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (exp database)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0827
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7837
   Biowin6 (MITI Non-Linear Model):   0.8651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9768
 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):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 14.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2953 E-12 cm3/molecule-sec
      Half-Life =     1.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 0.86 (expkow database)

 Volatilization from Water:
    Henry LC:  6.89E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.055E+012  hours   (4.396E+010 days)
    Half-Life from Model Lake : 1.151E+013  hours   (4.795E+011 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       2.3e-008        27.6         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr


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